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_130-45a782f5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_130-45a782f5/inputs/seq.fa: 2 curr_seq: _UUCCUUUCUCUUCCCCCUCCU_ curr_seq: _AGGAGGGGGAAGAGAAAGGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCUUUCUCUUCCCCCUCCU chainId: B, chainSeq: AGGAGGGGGAAGAGAAAGGAA 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_130-45a782f5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_130-45a782f5/inputs/seq.fa: 2 curr_seq: _UUCCUUUCUCUUCCCCCUCCU_ curr_seq: _AGGAGGGGGAAGAGAAAGGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCUUUCUCUUCCCCCUCCU chainId: B, chainSeq: AGGAGGGGGAAGAGAAAGGAA 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_130-45a782f5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_130-45a782f5/inputs/seq.fa: 2 curr_seq: _UUCCUUUCUCUUCCCCCUCCU_ curr_seq: _AGGAGGGGGAAGAGAAAGGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCUUUCUCUUCCCCCUCCU chainId: B, chainSeq: AGGAGGGGGAAGAGAAAGGAA 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_130-45a782f5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_130-45a782f5/inputs/seq.fa: 2 curr_seq: _UUCCUUUCUCUUCCCCCUCCU_ curr_seq: _AGGAGGGGGAAGAGAAAGGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCUUUCUCUUCCCCCUCCU chainId: B, chainSeq: AGGAGGGGGAAGAGAAAGGAA 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_130-45a782f5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_130-45a782f5/inputs/seq.fa: 2 curr_seq: _UUCCUUUCUCUUCCCCCUCCU_ curr_seq: _AGGAGGGGGAAGAGAAAGGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCUUUCUCUUCCCCCUCCU chainId: B, chainSeq: AGGAGGGGGAAGAGAAAGGAA 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_130-45a782f5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_130-45a782f5/inputs/seq.fa: 2 curr_seq: _UUCCUUUCUCUUCCCCCUCCU_ curr_seq: _AGGAGGGGGAAGAGAAAGGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCUUUCUCUUCCCCCUCCU chainId: B, chainSeq: AGGAGGGGGAAGAGAAAGGAA 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_130-45a782f5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_130-45a782f5/inputs/seq.fa: 2 curr_seq: _UUCCUUUCUCUUCCCCCUCCU_ curr_seq: _AGGAGGGGGAAGAGAAAGGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCUUUCUCUUCCCCCUCCU chainId: B, chainSeq: AGGAGGGGGAAGAGAAAGGAA 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_130-45a782f5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_130-45a782f5/inputs/seq.fa: 2 curr_seq: _UUCCUUUCUCUUCCCCCUCCU_ curr_seq: _AGGAGGGGGAAGAGAAAGGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCUUUCUCUUCCCCCUCCU chainId: B, chainSeq: AGGAGGGGGAAGAGAAAGGAA 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_130-45a782f5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_130-45a782f5/inputs/seq.fa: 2 curr_seq: _UUCCUUUCUCUUCCCCCUCCU_ curr_seq: _AGGAGGGGGAAGAGAAAGGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCUUUCUCUUCCCCCUCCU chainId: B, chainSeq: AGGAGGGGGAAGAGAAAGGAA 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_130-45a782f5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_130-45a782f5/inputs/seq.fa: 2 curr_seq: _UUCCUUUCUCUUCCCCCUCCU_ curr_seq: _AGGAGGGGGAAGAGAAAGGAA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UUCCUUUCUCUUCCCCCUCCU chainId: B, chainSeq: AGGAGGGGGAAGAGAAAGGAA 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: 660.630017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 660.630017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.220397 (E_RNA) where: Base-Base interactions energy: 0.955 where: short stacking energy: 0.955 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: 756.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.095 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 660.630017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 660.630017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.220397 (E_RNA) where: Base-Base interactions energy: 0.955 where: short stacking energy: 0.955 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: 756.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.095 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 660.630017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 660.630017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.220397 (E_RNA) where: Base-Base interactions energy: 0.955 where: short stacking energy: 0.955 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: 756.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.095 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 660.630017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 660.630017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.220397 (E_RNA) where: Base-Base interactions energy: 0.955 where: short stacking energy: 0.955 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: 756.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.095 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 660.630017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 660.630017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.220397 (E_RNA) where: Base-Base interactions energy: 0.955 where: short stacking energy: 0.955 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: 756.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 660.630017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 660.630017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.220397 (E_RNA) where: Base-Base interactions energy: 0.955 where: short stacking energy: 0.955 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: 756.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.095 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 660.630017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 660.630017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.220397 (E_RNA) where: Base-Base interactions energy: 0.955 where: short stacking energy: 0.955 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: 756.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 660.630017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 660.630017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.220397 (E_RNA) where: Base-Base interactions energy: 0.955 where: short stacking energy: 0.955 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: 756.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.095 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 660.630017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 660.630017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.220397 (E_RNA) where: Base-Base interactions energy: 0.955 where: short stacking energy: 0.955 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: 756.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.095 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 660.630017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 660.630017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.220397 (E_RNA) where: Base-Base interactions energy: 0.955 where: short stacking energy: 0.955 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: 756.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 67.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -342.896418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.896418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.744925 (E_RNA) where: Base-Base interactions energy: -243.990 where: short stacking energy: -82.232 Base-Backbone interact. energy: -0.224 local terms energy: -116.556168 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: 17.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -346.172634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.172634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.648618 (E_RNA) where: Base-Base interactions energy: -246.265 where: short stacking energy: -73.755 Base-Backbone interact. energy: -0.335 local terms energy: -108.048769 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -16.722 Dist. restrs. and SS energy: 8.476 (S_DIST_RNA) chem. 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: -334.801203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.801203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.693492 (E_RNA) where: Base-Base interactions energy: -231.522 where: short stacking energy: -74.936 Base-Backbone interact. energy: -0.172 local terms energy: -109.999233 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -16.451 Dist. restrs. and SS energy: 6.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -323.912292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.912292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.503554 (E_RNA) where: Base-Base interactions energy: -242.116 where: short stacking energy: -61.211 Base-Backbone interact. energy: -0.127 local terms energy: -90.260670 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -4.175 tors. eta vs tors. theta energy: -14.610 Dist. restrs. and SS energy: 8.591 (S_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: -338.661205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.661205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.087782 (E_RNA) where: Base-Base interactions energy: -251.322 where: short stacking energy: -69.173 Base-Backbone interact. energy: -0.687 local terms energy: -100.079401 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -15.473 Dist. restrs. and SS energy: 13.427 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -331.806668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.806668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.552512 (E_RNA) where: Base-Base interactions energy: -246.981 where: short stacking energy: -91.676 Base-Backbone interact. energy: -0.549 local terms energy: -98.022733 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -18.794 Dist. restrs. and SS energy: 13.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -296.934588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.934588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.343201 (E_RNA) where: Base-Base interactions energy: -232.844 where: short stacking energy: -62.502 Base-Backbone interact. energy: -0.728 local terms energy: -74.873391 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -4.807 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: -11.245 Dist. restrs. and SS energy: 8.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.102 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -292.128935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.128935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.493589 (E_RNA) where: Base-Base interactions energy: -225.874 where: short stacking energy: -78.926 Base-Backbone interact. energy: -0.255 local terms energy: -83.378455 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -19.678 Dist. restrs. and SS energy: 16.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -392.131092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.131092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.631855 (E_RNA) where: Base-Base interactions energy: -305.403 where: short stacking energy: -102.864 Base-Backbone interact. energy: -0.125 local terms energy: -96.104111 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -30.236 Dist. restrs. and SS energy: 9.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -273.331463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.331463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.399033 (E_RNA) where: Base-Base interactions energy: -215.951 where: short stacking energy: -72.416 Base-Backbone interact. energy: -0.177 local terms energy: -70.874376 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -12.155 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -13.669 Dist. restrs. and SS energy: 12.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -396.765886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.765886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.311056 (E_RNA) where: Base-Base interactions energy: -294.550 where: short stacking energy: -97.487 Base-Backbone interact. energy: -0.200 local terms energy: -108.659307 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -20.903 Dist. restrs. and SS energy: 6.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -404.593222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.593222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.839942 (E_RNA) where: Base-Base interactions energy: -299.399 where: short stacking energy: -96.996 Base-Backbone interact. energy: -0.214 local terms energy: -113.226542 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -22.549 Dist. restrs. and SS energy: 8.247 (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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -376.627529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.627529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.715161 (E_RNA) where: Base-Base interactions energy: -283.268 where: short stacking energy: -91.260 Base-Backbone interact. energy: -0.246 local terms energy: -104.200918 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -20.721 Dist. restrs. and SS energy: 11.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -342.805613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.805613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.252847 (E_RNA) where: Base-Base interactions energy: -274.678 where: short stacking energy: -85.311 Base-Backbone interact. energy: -0.420 local terms energy: -77.154695 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -13.765 Dist. restrs. and SS energy: 9.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -400.905844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.905844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.241336 (E_RNA) where: Base-Base interactions energy: -300.262 where: short stacking energy: -94.481 Base-Backbone interact. energy: -0.726 local terms energy: -104.628846 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -27.608 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -386.217889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.217889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.363841 (E_RNA) where: Base-Base interactions energy: -290.899 where: short stacking energy: -95.076 Base-Backbone interact. energy: 1.398 local terms energy: -108.862637 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -25.355 Dist. restrs. and SS energy: 12.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -365.524596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.524596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.581415 (E_RNA) where: Base-Base interactions energy: -285.403 where: short stacking energy: -100.750 Base-Backbone interact. energy: -0.153 local terms energy: -98.231653 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -11.466 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 17.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -433.308608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.308608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.055168 (E_RNA) where: Base-Base interactions energy: -328.816 where: short stacking energy: -119.924 Base-Backbone interact. energy: -0.527 local terms energy: -110.712241 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -31.013 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -308.548176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.548176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.023887 (E_RNA) where: Base-Base interactions energy: -230.627 where: short stacking energy: -83.282 Base-Backbone interact. energy: 1.827 local terms energy: -104.368461 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -20.373 Dist. restrs. and SS energy: 23.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -353.933617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.933617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.859201 (E_RNA) where: Base-Base interactions energy: -266.455 where: short stacking energy: -89.630 Base-Backbone interact. energy: -0.619 local terms energy: -98.784669 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -23.196 Dist. restrs. and SS energy: 11.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -420.597205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.597205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.548497 (E_RNA) where: Base-Base interactions energy: -307.485 where: short stacking energy: -107.301 Base-Backbone interact. energy: -0.121 local terms energy: -119.942465 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -19.224 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -404.704632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.704632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.418924 (E_RNA) where: Base-Base interactions energy: -294.423 where: short stacking energy: -114.773 Base-Backbone interact. energy: -0.376 local terms energy: -121.848450 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -24.291 Dist. restrs. and SS energy: 11.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -373.874895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.874895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.351800 (E_RNA) where: Base-Base interactions energy: -272.688 where: short stacking energy: -96.072 Base-Backbone interact. energy: -0.079 local terms energy: -112.584194 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -22.022 Dist. restrs. and SS energy: 11.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -388.621656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.621656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.314310 (E_RNA) where: Base-Base interactions energy: -294.119 where: short stacking energy: -102.116 Base-Backbone interact. energy: -0.752 local terms energy: -104.443337 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -23.076 Dist. restrs. and SS energy: 10.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -409.592833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.592833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.645066 (E_RNA) where: Base-Base interactions energy: -314.655 where: short stacking energy: -111.982 Base-Backbone interact. energy: -0.164 local terms energy: -106.617640 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -21.802 Dist. restrs. and SS energy: 11.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -370.337683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.337683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.152142 (E_RNA) where: Base-Base interactions energy: -280.462 where: short stacking energy: -94.987 Base-Backbone interact. energy: -0.382 local terms energy: -97.307394 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 7.814 (S_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: 4 Temperature: 1.200000 Total energy: -473.308221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.308221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.637158 (E_RNA) where: Base-Base interactions energy: -351.423 where: short stacking energy: -128.469 Base-Backbone interact. energy: -0.034 local terms energy: -127.179313 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -33.283 Dist. restrs. and SS energy: 5.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -391.247630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.247630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.352177 (E_RNA) where: Base-Base interactions energy: -288.827 where: short stacking energy: -104.414 Base-Backbone interact. energy: -0.438 local terms energy: -111.086730 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -28.875 Dist. restrs. and SS energy: 9.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -418.026305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.026305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.042387 (E_RNA) where: Base-Base interactions energy: -305.266 where: short stacking energy: -112.019 Base-Backbone interact. energy: -0.358 local terms energy: -123.817971 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -28.781 Dist. restrs. and SS energy: 11.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -327.295835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.295835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.651023 (E_RNA) where: Base-Base interactions energy: -232.613 where: short stacking energy: -84.569 Base-Backbone interact. energy: -2.385 local terms energy: -112.622228 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -23.550 Dist. restrs. and SS energy: 19.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -433.379202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.379202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.311855 (E_RNA) where: Base-Base interactions energy: -310.858 where: short stacking energy: -112.476 Base-Backbone interact. energy: -1.210 local terms energy: -130.363983 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -30.786 Dist. restrs. and SS energy: 8.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -423.800634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.800634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.782704 (E_RNA) where: Base-Base interactions energy: -304.431 where: short stacking energy: -102.649 Base-Backbone interact. energy: -0.416 local terms energy: -126.286624 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -29.908 Dist. restrs. and SS energy: 6.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -405.272197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.272197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.840777 (E_RNA) where: Base-Base interactions energy: -294.705 where: short stacking energy: -104.775 Base-Backbone interact. energy: -0.465 local terms energy: -122.845676 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -24.955 Dist. restrs. and SS energy: 12.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -439.385842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.385842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.002610 (E_RNA) where: Base-Base interactions energy: -331.143 where: short stacking energy: -114.415 Base-Backbone interact. energy: 1.084 local terms energy: -118.269044 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -27.112 Dist. restrs. and SS energy: 8.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -392.239504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.239504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.213821 (E_RNA) where: Base-Base interactions energy: -305.680 where: short stacking energy: -105.105 Base-Backbone interact. energy: 1.337 local terms energy: -96.870186 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -28.753 Dist. restrs. and SS energy: 8.974 (S_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: 5 Temperature: 1.150000 Total energy: -471.002109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.002109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.331377 (E_RNA) where: Base-Base interactions energy: -347.462 where: short stacking energy: -123.250 Base-Backbone interact. energy: -0.125 local terms energy: -128.743814 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 5.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -370.633678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.633678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.230005 (E_RNA) where: Base-Base interactions energy: -283.411 where: short stacking energy: -93.154 Base-Backbone interact. energy: -0.466 local terms energy: -98.353507 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -20.866 Dist. restrs. and SS energy: 11.596 (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: 5 Temperature: 1.250000 Total energy: -438.146389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.146389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.071976 (E_RNA) where: Base-Base interactions energy: -320.621 where: short stacking energy: -113.223 Base-Backbone interact. energy: -1.464 local terms energy: -123.207124 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -29.405 Dist. restrs. and SS energy: 5.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -360.075502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.075502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.505050 (E_RNA) where: Base-Base interactions energy: -264.435 where: short stacking energy: -106.472 Base-Backbone interact. energy: -0.211 local terms energy: -108.859449 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -29.392 Dist. restrs. and SS energy: 13.430 (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: 5 Temperature: 1.350000 Total energy: -411.780665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.780665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.272905 (E_RNA) where: Base-Base interactions energy: -306.228 where: short stacking energy: -114.469 Base-Backbone interact. energy: -1.160 local terms energy: -113.884363 where: bonds (distance) C4'-P energy: -14.109 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -30.934 Dist. restrs. and SS energy: 9.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -446.016956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.016956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.243041 (E_RNA) where: Base-Base interactions energy: -330.311 where: short stacking energy: -105.791 Base-Backbone interact. energy: 0.136 local terms energy: -125.371949 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -31.903 Dist. restrs. and SS energy: 9.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -435.209426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.209426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.430540 (E_RNA) where: Base-Base interactions energy: -320.739 where: short stacking energy: -94.119 Base-Backbone interact. energy: -0.214 local terms energy: -116.477339 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -23.187 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -442.541109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.541109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.979535 (E_RNA) where: Base-Base interactions energy: -336.284 where: short stacking energy: -116.754 Base-Backbone interact. energy: -1.287 local terms energy: -112.281429 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -31.173 Dist. restrs. and SS energy: 6.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -407.758468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.758468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.094166 (E_RNA) where: Base-Base interactions energy: -301.330 where: short stacking energy: -125.117 Base-Backbone interact. energy: -1.276 local terms energy: -127.170939 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -29.661 Dist. restrs. and SS energy: 20.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -485.354740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.354740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.443931 (E_RNA) where: Base-Base interactions energy: -363.700 where: short stacking energy: -125.721 Base-Backbone interact. energy: -0.320 local terms energy: -125.423952 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -26.820 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -420.406630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.406630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.216581 (E_RNA) where: Base-Base interactions energy: -305.018 where: short stacking energy: -111.551 Base-Backbone interact. energy: -0.598 local terms energy: -124.137644 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -34.351 Dist. restrs. and SS energy: 8.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -473.475411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.475411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.927734 (E_RNA) where: Base-Base interactions energy: -352.863 where: short stacking energy: -123.854 Base-Backbone interact. energy: -0.553 local terms energy: -127.511798 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -32.069 Dist. restrs. and SS energy: 7.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -414.691771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.691771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.613133 (E_RNA) where: Base-Base interactions energy: -314.597 where: short stacking energy: -115.366 Base-Backbone interact. energy: -0.032 local terms energy: -106.983958 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -12.774 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -27.330 Dist. restrs. and SS energy: 6.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -433.863086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.863086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.870151 (E_RNA) where: Base-Base interactions energy: -319.649 where: short stacking energy: -105.562 Base-Backbone interact. energy: -1.058 local terms energy: -118.163044 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -29.307 Dist. restrs. and SS energy: 5.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -368.997580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.997580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.981341 (E_RNA) where: Base-Base interactions energy: -277.731 where: short stacking energy: -115.937 Base-Backbone interact. energy: -0.508 local terms energy: -106.742450 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -29.196 Dist. restrs. and SS energy: 15.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -467.456739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.456739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.154059 (E_RNA) where: Base-Base interactions energy: -353.140 where: short stacking energy: -127.375 Base-Backbone interact. energy: 1.049 local terms energy: -123.974698 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -26.536 Dist. restrs. and SS energy: 7.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -472.216584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.216584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.803362 (E_RNA) where: Base-Base interactions energy: -353.648 where: short stacking energy: -118.809 Base-Backbone interact. energy: -0.242 local terms energy: -126.913128 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -30.430 Dist. restrs. and SS energy: 8.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -438.527424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.527424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.710790 (E_RNA) where: Base-Base interactions energy: -328.645 where: short stacking energy: -97.108 Base-Backbone interact. energy: 2.410 local terms energy: -118.476016 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -23.169 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: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -504.893551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.893551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.386092 (E_RNA) where: Base-Base interactions energy: -375.387 where: short stacking energy: -144.768 Base-Backbone interact. energy: -0.188 local terms energy: -134.811092 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -34.131 Dist. restrs. and SS energy: 5.493 (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: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -420.013231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.013231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.443542 (E_RNA) where: Base-Base interactions energy: -325.494 where: short stacking energy: -118.105 Base-Backbone interact. energy: -0.866 local terms energy: -105.422788 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 11.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -486.480090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.480090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.377827 (E_RNA) where: Base-Base interactions energy: -374.748 where: short stacking energy: -140.364 Base-Backbone interact. energy: -0.735 local terms energy: -119.894356 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 8.898 (S_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: 7 Temperature: 1.200000 Total energy: -503.171673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.171673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.157733 (E_RNA) where: Base-Base interactions energy: -363.753 where: short stacking energy: -132.118 Base-Backbone interact. energy: -0.329 local terms energy: -142.075714 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. 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: -435.389864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.389864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.358404 (E_RNA) where: Base-Base interactions energy: -337.720 where: short stacking energy: -124.356 Base-Backbone interact. energy: -2.489 local terms energy: -107.149273 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -30.708 Dist. restrs. and SS energy: 11.969 (S_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: 7 Temperature: 1.300000 Total energy: -400.458691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.458691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.791993 (E_RNA) where: Base-Base interactions energy: -291.758 where: short stacking energy: -97.254 Base-Backbone interact. energy: -0.406 local terms energy: -113.627449 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -30.446 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -395.615241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.615241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.827380 (E_RNA) where: Base-Base interactions energy: -309.570 where: short stacking energy: -108.848 Base-Backbone interact. energy: -0.776 local terms energy: -91.903942 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 6.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -470.643447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.643447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.186906 (E_RNA) where: Base-Base interactions energy: -348.223 where: short stacking energy: -128.684 Base-Backbone interact. energy: 1.905 local terms energy: -131.869136 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 7.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -472.936457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.936457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.155586 (E_RNA) where: Base-Base interactions energy: -347.906 where: short stacking energy: -127.334 Base-Backbone interact. energy: -0.802 local terms energy: -133.447735 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -28.304 Dist. restrs. and SS energy: 9.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -505.187230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.187230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.693401 (E_RNA) where: Base-Base interactions energy: -372.293 where: short stacking energy: -136.391 Base-Backbone interact. energy: -0.165 local terms energy: -137.235174 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -33.253 Dist. restrs. and SS energy: 4.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -407.686181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.686181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.766878 (E_RNA) where: Base-Base interactions energy: -304.164 where: short stacking energy: -88.478 Base-Backbone interact. energy: -0.165 local terms energy: -107.438479 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -25.233 Dist. restrs. and SS energy: 4.081 (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: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -515.062995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.062995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.572497 (E_RNA) where: Base-Base interactions energy: -374.885 where: short stacking energy: -143.249 Base-Backbone interact. energy: -0.478 local terms energy: -148.208961 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 8.510 (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: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -410.440259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.440259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.371158 (E_RNA) where: Base-Base interactions energy: -309.336 where: short stacking energy: -102.503 Base-Backbone interact. energy: -0.513 local terms energy: -110.582409 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 7.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -490.537732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.537732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.584778 (E_RNA) where: Base-Base interactions energy: -367.196 where: short stacking energy: -137.085 Base-Backbone interact. energy: -0.149 local terms energy: -127.239952 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -35.432 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -452.557054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.557054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.050671 (E_RNA) where: Base-Base interactions energy: -341.269 where: short stacking energy: -127.117 Base-Backbone interact. energy: -0.664 local terms energy: -119.117497 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -34.200 Dist. restrs. and SS energy: 8.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -431.333763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.333763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.352547 (E_RNA) where: Base-Base interactions energy: -316.286 where: short stacking energy: -119.752 Base-Backbone interact. energy: -0.150 local terms energy: -123.916453 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 9.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -412.865476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.865476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.071273 (E_RNA) where: Base-Base interactions energy: -325.504 where: short stacking energy: -119.549 Base-Backbone interact. energy: -0.357 local terms energy: -105.210248 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 18.206 (S_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: 9 Temperature: 0.900000 Total energy: -472.805213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.805213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.007392 (E_RNA) where: Base-Base interactions energy: -355.698 where: short stacking energy: -133.036 Base-Backbone interact. energy: 0.010 local terms energy: -125.547662 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -31.960 Dist. restrs. and SS energy: 8.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -520.274070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.274070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.183876 (E_RNA) where: Base-Base interactions energy: -387.645 where: short stacking energy: -140.304 Base-Backbone interact. energy: -1.444 local terms energy: -136.095379 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 4.910 (S_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: -465.660167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.660167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.582696 (E_RNA) where: Base-Base interactions energy: -342.639 where: short stacking energy: -111.936 Base-Backbone interact. energy: -1.258 local terms energy: -129.685861 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -29.838 Dist. restrs. and SS energy: 7.923 (S_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: -511.405654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.405654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.904270 (E_RNA) where: Base-Base interactions energy: -380.502 where: short stacking energy: -142.566 Base-Backbone interact. energy: -0.577 local terms energy: -133.824786 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -37.041 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: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -402.518837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.518837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.506860 (E_RNA) where: Base-Base interactions energy: -296.177 where: short stacking energy: -98.338 Base-Backbone interact. energy: -0.395 local terms energy: -113.935129 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -24.071 Dist. restrs. and SS energy: 7.988 (S_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: 9 Temperature: 1.150000 Total energy: -509.450926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.450926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.538406 (E_RNA) where: Base-Base interactions energy: -382.059 where: short stacking energy: -143.336 Base-Backbone interact. energy: -0.545 local terms energy: -133.934375 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -41.466 Dist. restrs. and SS energy: 7.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -434.995353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.995353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.111096 (E_RNA) where: Base-Base interactions energy: -328.982 where: short stacking energy: -112.985 Base-Backbone interact. energy: -0.593 local terms energy: -117.536236 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -30.432 Dist. restrs. and SS energy: 12.116 (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: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -447.473917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.473917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.154700 (E_RNA) where: Base-Base interactions energy: -346.128 where: short stacking energy: -127.705 Base-Backbone interact. energy: -1.138 local terms energy: -109.888378 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -31.974 Dist. restrs. and SS energy: 9.681 (S_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: 9 Temperature: 1.300000 Total energy: -423.238864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.238864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.614765 (E_RNA) where: Base-Base interactions energy: -327.286 where: short stacking energy: -116.340 Base-Backbone interact. energy: -0.146 local terms energy: -103.183214 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -35.233 Dist. restrs. and SS energy: 7.376 (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: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -437.988812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.988812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.246960 (E_RNA) where: Base-Base interactions energy: -333.941 where: short stacking energy: -118.447 Base-Backbone interact. energy: 1.916 local terms energy: -120.221800 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -32.567 Dist. restrs. and SS energy: 14.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -521.523660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.523660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.639189 (E_RNA) where: Base-Base interactions energy: -381.215 where: short stacking energy: -145.902 Base-Backbone interact. energy: -1.932 local terms energy: -143.492133 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 5.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -463.715501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.715501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.496654 (E_RNA) where: Base-Base interactions energy: -338.995 where: short stacking energy: -125.331 Base-Backbone interact. energy: -1.273 local terms energy: -128.652392 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -33.894 Dist. restrs. and SS energy: 4.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -520.475076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.475076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.043360 (E_RNA) where: Base-Base interactions energy: -395.147 where: short stacking energy: -150.974 Base-Backbone interact. energy: 0.293 local terms energy: -137.189340 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 11.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -451.990836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.990836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.072227 (E_RNA) where: Base-Base interactions energy: -340.225 where: short stacking energy: -116.966 Base-Backbone interact. energy: 1.050 local terms energy: -117.897704 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -28.227 Dist. restrs. and SS energy: 5.081 (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: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -512.914607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.914607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.757695 (E_RNA) where: Base-Base interactions energy: -378.405 where: short stacking energy: -146.149 Base-Backbone interact. energy: -0.248 local terms energy: -143.104776 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -42.379 Dist. restrs. and SS energy: 8.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -414.710822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.710822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.676325 (E_RNA) where: Base-Base interactions energy: -321.201 where: short stacking energy: -109.570 Base-Backbone interact. energy: 1.080 local terms energy: -107.555641 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -23.628 Dist. restrs. and SS energy: 12.966 (S_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: -425.103737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.103737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.288738 (E_RNA) where: Base-Base interactions energy: -324.021 where: short stacking energy: -125.903 Base-Backbone interact. energy: -1.577 local terms energy: -115.690913 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -28.524 Dist. restrs. and SS energy: 16.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -452.866216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.866216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.931084 (E_RNA) where: Base-Base interactions energy: -344.588 where: short stacking energy: -134.901 Base-Backbone interact. energy: -0.826 local terms energy: -114.516779 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -33.884 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: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -436.637964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.637964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.987572 (E_RNA) where: Base-Base interactions energy: -332.023 where: short stacking energy: -131.688 Base-Backbone interact. energy: -1.220 local terms energy: -118.744292 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -30.559 Dist. restrs. and SS energy: 15.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -437.465003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.465003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.922941 (E_RNA) where: Base-Base interactions energy: -319.279 where: short stacking energy: -114.444 Base-Backbone interact. energy: -0.999 local terms energy: -128.644468 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -30.847 Dist. restrs. and SS energy: 11.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -534.815356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.815356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.271098 (E_RNA) where: Base-Base interactions energy: -389.988 where: short stacking energy: -145.357 Base-Backbone interact. energy: -0.059 local terms energy: -147.224510 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -35.121 Dist. restrs. and SS energy: 2.456 (S_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: 11 Temperature: 0.950000 Total energy: -529.656834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.656834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.273019 (E_RNA) where: Base-Base interactions energy: -392.252 where: short stacking energy: -148.021 Base-Backbone interact. energy: -0.321 local terms energy: -142.700741 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 5.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -470.295819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.295819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.326579 (E_RNA) where: Base-Base interactions energy: -341.278 where: short stacking energy: -119.285 Base-Backbone interact. energy: -1.495 local terms energy: -131.553993 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -33.360 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -518.746882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.746882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.087495 (E_RNA) where: Base-Base interactions energy: -380.719 where: short stacking energy: -148.775 Base-Backbone interact. energy: -0.472 local terms energy: -142.896131 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 5.341 (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: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -436.385415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.385415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.456553 (E_RNA) where: Base-Base interactions energy: -329.762 where: short stacking energy: -118.952 Base-Backbone interact. energy: 0.503 local terms energy: -115.197099 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -27.086 Dist. restrs. and SS energy: 8.071 (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: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -413.982463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.982463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.878364 (E_RNA) where: Base-Base interactions energy: -325.602 where: short stacking energy: -126.039 Base-Backbone interact. energy: 1.497 local terms energy: -102.772697 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -29.815 Dist. restrs. and SS energy: 12.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -387.841829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.841829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.459271 (E_RNA) where: Base-Base interactions energy: -303.296 where: short stacking energy: -103.958 Base-Backbone interact. energy: 2.888 local terms energy: -103.051303 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -21.799 Dist. restrs. and SS energy: 15.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -476.482215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.482215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.083345 (E_RNA) where: Base-Base interactions energy: -368.576 where: short stacking energy: -133.260 Base-Backbone interact. energy: 3.404 local terms energy: -121.911291 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -31.950 Dist. restrs. and SS energy: 10.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -447.745169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.745169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.746331 (E_RNA) where: Base-Base interactions energy: -336.084 where: short stacking energy: -124.163 Base-Backbone interact. energy: -1.319 local terms energy: -116.343986 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -32.647 Dist. restrs. and SS energy: 6.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -422.571577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.571577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.949384 (E_RNA) where: Base-Base interactions energy: -311.891 where: short stacking energy: -115.501 Base-Backbone interact. energy: -0.398 local terms energy: -115.659980 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -35.714 Dist. restrs. and SS energy: 5.378 (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: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -526.758692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.758692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.418592 (E_RNA) where: Base-Base interactions energy: -392.863 where: short stacking energy: -134.552 Base-Backbone interact. energy: 0.642 local terms energy: -137.197707 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 2.660 (S_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: 12 Temperature: 0.950000 Total energy: -536.975591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.975591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.940488 (E_RNA) where: Base-Base interactions energy: -407.312 where: short stacking energy: -156.172 Base-Backbone interact. energy: 2.215 local terms energy: -140.843592 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: 8.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -534.526793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.526793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.500053 (E_RNA) where: Base-Base interactions energy: -391.772 where: short stacking energy: -143.404 Base-Backbone interact. energy: -0.305 local terms energy: -151.423322 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 8.973 (S_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: 12 Temperature: 1.050000 Total energy: -471.652641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.652641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.968457 (E_RNA) where: Base-Base interactions energy: -363.906 where: short stacking energy: -128.866 Base-Backbone interact. energy: -1.053 local terms energy: -113.009609 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 6.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -441.750018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.750018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.966952 (E_RNA) where: Base-Base interactions energy: -327.927 where: short stacking energy: -111.135 Base-Backbone interact. energy: -0.454 local terms energy: -121.585751 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -25.771 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: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -430.054091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.054091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.244762 (E_RNA) where: Base-Base interactions energy: -317.101 where: short stacking energy: -120.524 Base-Backbone interact. energy: 0.165 local terms energy: -125.309044 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -28.223 Dist. restrs. and SS energy: 12.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -484.180536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.180536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.253017 (E_RNA) where: Base-Base interactions energy: -363.653 where: short stacking energy: -134.851 Base-Backbone interact. energy: -0.437 local terms energy: -127.163443 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -31.957 Dist. restrs. and SS energy: 7.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -407.198370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.198370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.105775 (E_RNA) where: Base-Base interactions energy: -306.508 where: short stacking energy: -104.810 Base-Backbone interact. energy: -0.436 local terms energy: -112.161594 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -28.989 Dist. restrs. and SS energy: 11.907 (S_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: -431.807912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.807912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.113269 (E_RNA) where: Base-Base interactions energy: -319.339 where: short stacking energy: -107.472 Base-Backbone interact. energy: -0.385 local terms energy: -118.389684 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -33.183 Dist. restrs. and SS energy: 6.305 (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: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -424.288141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.288141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.744773 (E_RNA) where: Base-Base interactions energy: -306.591 where: short stacking energy: -113.538 Base-Backbone interact. energy: 0.831 local terms energy: -126.984353 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -30.508 Dist. restrs. and SS energy: 8.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -541.065070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.065070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.991170 (E_RNA) where: Base-Base interactions energy: -398.235 where: short stacking energy: -139.975 Base-Backbone interact. energy: 0.440 local terms energy: -149.196528 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -34.068 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -32.825 Dist. restrs. and SS energy: 5.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -537.387607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.387607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.468569 (E_RNA) where: Base-Base interactions energy: -393.682 where: short stacking energy: -146.723 Base-Backbone interact. energy: -0.220 local terms energy: -147.567079 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 4.081 (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: 13 Temperature: 1.000000 Total energy: -529.094022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.094022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.250487 (E_RNA) where: Base-Base interactions energy: -380.903 where: short stacking energy: -138.834 Base-Backbone interact. energy: -1.046 local terms energy: -150.302025 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -465.019407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.019407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.759137 (E_RNA) where: Base-Base interactions energy: -351.965 where: short stacking energy: -122.694 Base-Backbone interact. energy: -0.201 local terms energy: -118.593650 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -28.183 Dist. restrs. and SS energy: 5.740 (S_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: 13 Temperature: 1.100000 Total energy: -466.465626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.465626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.754062 (E_RNA) where: Base-Base interactions energy: -341.842 where: short stacking energy: -125.013 Base-Backbone interact. energy: -1.073 local terms energy: -128.839567 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -30.296 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -504.456525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.456525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.531764 (E_RNA) where: Base-Base interactions energy: -375.873 where: short stacking energy: -144.164 Base-Backbone interact. energy: -0.637 local terms energy: -134.022068 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -35.542 Dist. restrs. and SS energy: 6.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -412.699060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.699060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.743236 (E_RNA) where: Base-Base interactions energy: -317.904 where: short stacking energy: -125.508 Base-Backbone interact. energy: 3.878 local terms energy: -107.717904 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -25.977 Dist. restrs. and SS energy: 9.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -445.911174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.911174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.911038 (E_RNA) where: Base-Base interactions energy: -331.421 where: short stacking energy: -114.621 Base-Backbone interact. energy: -0.756 local terms energy: -118.733753 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -34.432 Dist. restrs. and SS energy: 5.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -446.406563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.406563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.086099 (E_RNA) where: Base-Base interactions energy: -335.486 where: short stacking energy: -113.083 Base-Backbone interact. energy: 0.080 local terms energy: -117.680588 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -31.481 Dist. restrs. and SS energy: 6.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -442.165974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.165974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.657630 (E_RNA) where: Base-Base interactions energy: -341.613 where: short stacking energy: -122.755 Base-Backbone interact. energy: 1.566 local terms energy: -109.610038 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -28.601 Dist. restrs. and SS energy: 7.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -533.213803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.213803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.000095 (E_RNA) where: Base-Base interactions energy: -388.646 where: short stacking energy: -143.318 Base-Backbone interact. energy: 0.403 local terms energy: -149.757134 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -535.220500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.220500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.176150 (E_RNA) where: Base-Base interactions energy: -395.153 where: short stacking energy: -155.113 Base-Backbone interact. energy: 0.817 local terms energy: -147.840225 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 6.956 (S_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: 14 Temperature: 1.000000 Total energy: -538.924776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.924776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.289513 (E_RNA) where: Base-Base interactions energy: -396.625 where: short stacking energy: -151.164 Base-Backbone interact. energy: -0.566 local terms energy: -147.098485 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -40.688 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -455.331032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.331032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.742439 (E_RNA) where: Base-Base interactions energy: -337.101 where: short stacking energy: -113.488 Base-Backbone interact. energy: -0.509 local terms energy: -125.132373 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -27.602 Dist. restrs. and SS energy: 7.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -501.109697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.109697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.797502 (E_RNA) where: Base-Base interactions energy: -378.597 where: short stacking energy: -141.129 Base-Backbone interact. energy: 0.542 local terms energy: -129.741829 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -34.089 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: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -460.846786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.846786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.631295 (E_RNA) where: Base-Base interactions energy: -339.364 where: short stacking energy: -123.084 Base-Backbone interact. energy: -0.758 local terms energy: -127.508755 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 6.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -438.493642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.493642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.257148 (E_RNA) where: Base-Base interactions energy: -328.097 where: short stacking energy: -116.552 Base-Backbone interact. energy: -1.518 local terms energy: -117.642345 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -32.051 Dist. restrs. and SS energy: 8.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -386.495921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.495921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.469806 (E_RNA) where: Base-Base interactions energy: -272.805 where: short stacking energy: -113.251 Base-Backbone interact. energy: -0.433 local terms energy: -129.231717 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -27.877 Dist. restrs. and SS energy: 15.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -419.770508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.770508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.844208 (E_RNA) where: Base-Base interactions energy: -313.362 where: short stacking energy: -116.424 Base-Backbone interact. energy: -0.577 local terms energy: -118.905694 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: 13.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -443.769296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.769296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.172361 (E_RNA) where: Base-Base interactions energy: -325.724 where: short stacking energy: -123.842 Base-Backbone interact. energy: -0.004 local terms energy: -120.444501 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -532.631821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.631821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.022027 (E_RNA) where: Base-Base interactions energy: -390.886 where: short stacking energy: -141.636 Base-Backbone interact. energy: 0.986 local terms energy: -145.122775 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -547.721274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.721274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.281323 (E_RNA) where: Base-Base interactions energy: -406.307 where: short stacking energy: -157.026 Base-Backbone interact. energy: -0.963 local terms energy: -145.011206 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -532.002312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.002312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.297168 (E_RNA) where: Base-Base interactions energy: -391.387 where: short stacking energy: -152.459 Base-Backbone interact. energy: -0.608 local terms energy: -148.423764 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: 8.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -508.016507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.016507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.595159 (E_RNA) where: Base-Base interactions energy: -376.382 where: short stacking energy: -132.573 Base-Backbone interact. energy: -0.183 local terms energy: -137.029688 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: 5.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -435.367553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.367553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.976161 (E_RNA) where: Base-Base interactions energy: -311.538 where: short stacking energy: -107.864 Base-Backbone interact. energy: -0.518 local terms energy: -128.920441 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -30.338 Dist. restrs. and SS energy: 5.609 (S_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: 15 Temperature: 1.150000 Total energy: -452.534336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.534336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.644952 (E_RNA) where: Base-Base interactions energy: -327.789 where: short stacking energy: -125.373 Base-Backbone interact. energy: -0.904 local terms energy: -128.952636 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -33.385 Dist. restrs. and SS energy: 5.111 (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: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -448.102898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.102898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.143225 (E_RNA) where: Base-Base interactions energy: -326.331 where: short stacking energy: -124.230 Base-Backbone interact. energy: -0.143 local terms energy: -130.668406 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -32.686 Dist. restrs. and SS energy: 9.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -454.159562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.159562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.249213 (E_RNA) where: Base-Base interactions energy: -349.295 where: short stacking energy: -132.356 Base-Backbone interact. energy: -1.093 local terms energy: -113.861471 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 10.090 (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: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -364.457656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.457656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.886071 (E_RNA) where: Base-Base interactions energy: -286.201 where: short stacking energy: -111.376 Base-Backbone interact. energy: 0.680 local terms energy: -96.418041 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -29.702 Dist. restrs. and SS energy: 17.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -434.239421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.239421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.268877 (E_RNA) where: Base-Base interactions energy: -305.672 where: short stacking energy: -112.119 Base-Backbone interact. energy: -0.005 local terms energy: -134.592209 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 6.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -557.708914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.708914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.952013 (E_RNA) where: Base-Base interactions energy: -408.915 where: short stacking energy: -157.714 Base-Backbone interact. energy: -0.483 local terms energy: -151.554745 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -41.789 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -540.865764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.865764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.610250 (E_RNA) where: Base-Base interactions energy: -397.375 where: short stacking energy: -150.266 Base-Backbone interact. energy: 1.141 local terms energy: -148.375936 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 3.744 (S_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: 16 Temperature: 1.000000 Total energy: -520.517381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.517381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.626675 (E_RNA) where: Base-Base interactions energy: -375.546 where: short stacking energy: -145.820 Base-Backbone interact. energy: -0.297 local terms energy: -149.783596 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -511.419069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.419069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.543407 (E_RNA) where: Base-Base interactions energy: -375.336 where: short stacking energy: -138.617 Base-Backbone interact. energy: -0.962 local terms energy: -141.245635 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -470.127478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.127478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.218918 (E_RNA) where: Base-Base interactions energy: -346.876 where: short stacking energy: -125.942 Base-Backbone interact. energy: 1.284 local terms energy: -131.627394 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -32.612 Dist. restrs. and SS energy: 7.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -435.922527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.922527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.012822 (E_RNA) where: Base-Base interactions energy: -321.059 where: short stacking energy: -112.776 Base-Backbone interact. energy: -0.349 local terms energy: -119.605068 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -28.471 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: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -485.201659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.201659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.715127 (E_RNA) where: Base-Base interactions energy: -364.042 where: short stacking energy: -140.464 Base-Backbone interact. energy: -1.149 local terms energy: -127.524586 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -33.717 Dist. restrs. and SS energy: 7.513 (S_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: 16 Temperature: 1.250000 Total energy: -442.345372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.345372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.493867 (E_RNA) where: Base-Base interactions energy: -334.434 where: short stacking energy: -124.206 Base-Backbone interact. energy: 2.026 local terms energy: -113.086371 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -32.859 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -440.513121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.513121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.682923 (E_RNA) where: Base-Base interactions energy: -335.205 where: short stacking energy: -126.233 Base-Backbone interact. energy: -0.117 local terms energy: -109.146604 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -30.720 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -360.688958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.688958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.509508 (E_RNA) where: Base-Base interactions energy: -263.709 where: short stacking energy: -101.011 Base-Backbone interact. energy: -0.275 local terms energy: -107.754993 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -28.192 Dist. restrs. and SS energy: 10.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -566.216998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.216998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.851617 (E_RNA) where: Base-Base interactions energy: -415.865 where: short stacking energy: -156.154 Base-Backbone interact. energy: -0.409 local terms energy: -153.648149 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -526.116987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.116987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.196996 (E_RNA) where: Base-Base interactions energy: -394.550 where: short stacking energy: -140.438 Base-Backbone interact. energy: -0.590 local terms energy: -133.056739 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -33.319 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: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -514.292347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.292347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.721151 (E_RNA) where: Base-Base interactions energy: -377.369 where: short stacking energy: -145.761 Base-Backbone interact. energy: -0.159 local terms energy: -147.193510 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 10.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -513.815263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.815263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.228451 (E_RNA) where: Base-Base interactions energy: -372.453 where: short stacking energy: -142.959 Base-Backbone interact. energy: -0.482 local terms energy: -150.504557 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 9.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -463.070053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.070053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.023785 (E_RNA) where: Base-Base interactions energy: -347.253 where: short stacking energy: -137.563 Base-Backbone interact. energy: 2.776 local terms energy: -125.546283 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 6.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -490.177219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.177219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.795423 (E_RNA) where: Base-Base interactions energy: -366.444 where: short stacking energy: -136.826 Base-Backbone interact. energy: -0.663 local terms energy: -130.687882 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -33.414 Dist. restrs. and SS energy: 7.618 (S_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: -434.008458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.008458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.811980 (E_RNA) where: Base-Base interactions energy: -313.178 where: short stacking energy: -107.635 Base-Backbone interact. energy: -0.117 local terms energy: -127.517003 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -29.802 Dist. restrs. and SS energy: 6.804 (S_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: 17 Temperature: 1.250000 Total energy: -448.224617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.224617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.132768 (E_RNA) where: Base-Base interactions energy: -335.827 where: short stacking energy: -125.475 Base-Backbone interact. energy: -0.333 local terms energy: -115.972036 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -31.903 Dist. restrs. and SS energy: 3.908 (S_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: 17 Temperature: 1.300000 Total energy: -421.373840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.373840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.252786 (E_RNA) where: Base-Base interactions energy: -311.187 where: short stacking energy: -107.419 Base-Backbone interact. energy: -0.034 local terms energy: -115.032220 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 4.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -408.761563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.761563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.297888 (E_RNA) where: Base-Base interactions energy: -317.648 where: short stacking energy: -118.393 Base-Backbone interact. energy: 3.034 local terms energy: -105.772971 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -30.079 Dist. restrs. and SS energy: 9.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.089 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -546.475791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.475791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.769489 (E_RNA) where: Base-Base interactions energy: -400.104 where: short stacking energy: -152.117 Base-Backbone interact. energy: -1.053 local terms energy: -151.977304 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: 5.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -541.455825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.455825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.397569 (E_RNA) where: Base-Base interactions energy: -396.114 where: short stacking energy: -149.796 Base-Backbone interact. energy: -0.204 local terms energy: -150.079414 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 4.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -527.413242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.413242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.625015 (E_RNA) where: Base-Base interactions energy: -400.379 where: short stacking energy: -145.315 Base-Backbone interact. energy: 3.194 local terms energy: -140.440178 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 10.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -516.374863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.374863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.715194 (E_RNA) where: Base-Base interactions energy: -385.120 where: short stacking energy: -150.473 Base-Backbone interact. energy: -1.345 local terms energy: -141.979447 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -39.589 Dist. restrs. and SS energy: 11.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -494.645324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.645324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.466826 (E_RNA) where: Base-Base interactions energy: -366.942 where: short stacking energy: -136.347 Base-Backbone interact. energy: -1.053 local terms energy: -135.471417 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 8.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -467.954769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.954769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.860224 (E_RNA) where: Base-Base interactions energy: -350.074 where: short stacking energy: -139.655 Base-Backbone interact. energy: 0.332 local terms energy: -130.117527 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 11.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -459.379172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.379172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.821806 (E_RNA) where: Base-Base interactions energy: -343.172 where: short stacking energy: -123.475 Base-Backbone interact. energy: 0.443 local terms energy: -123.092012 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 6.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -430.100950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.100950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.610663 (E_RNA) where: Base-Base interactions energy: -318.318 where: short stacking energy: -109.444 Base-Backbone interact. energy: 2.449 local terms energy: -126.741258 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -29.453 Dist. restrs. and SS energy: 12.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -419.124519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.124519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.527612 (E_RNA) where: Base-Base interactions energy: -312.414 where: short stacking energy: -108.268 Base-Backbone interact. energy: -0.383 local terms energy: -119.826784 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -29.931 Dist. restrs. and SS energy: 13.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -422.056529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.056529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.719971 (E_RNA) where: Base-Base interactions energy: -321.159 where: short stacking energy: -124.524 Base-Backbone interact. energy: -1.257 local terms energy: -103.303216 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -29.577 Dist. restrs. and SS energy: 3.663 (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: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -561.590025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.590025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.176533 (E_RNA) where: Base-Base interactions energy: -410.773 where: short stacking energy: -156.237 Base-Backbone interact. energy: -0.623 local terms energy: -152.781075 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -522.577417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.577417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.518492 (E_RNA) where: Base-Base interactions energy: -394.483 where: short stacking energy: -137.178 Base-Backbone interact. energy: 0.420 local terms energy: -132.455113 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -33.608 Dist. restrs. and SS energy: 3.941 (S_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: 19 Temperature: 1.000000 Total energy: -527.412009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.412009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.385815 (E_RNA) where: Base-Base interactions energy: -382.510 where: short stacking energy: -136.880 Base-Backbone interact. energy: -0.397 local terms energy: -145.479205 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -36.083 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: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -516.068362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.068362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.893980 (E_RNA) where: Base-Base interactions energy: -376.926 where: short stacking energy: -139.855 Base-Backbone interact. energy: -0.924 local terms energy: -142.043385 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -507.822746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.822746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.958883 (E_RNA) where: Base-Base interactions energy: -380.474 where: short stacking energy: -139.430 Base-Backbone interact. energy: -0.435 local terms energy: -133.049815 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 6.136 (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: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -486.235481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.235481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.312773 (E_RNA) where: Base-Base interactions energy: -354.290 where: short stacking energy: -140.681 Base-Backbone interact. energy: -0.320 local terms energy: -134.702546 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -457.121570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.121570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.547944 (E_RNA) where: Base-Base interactions energy: -343.017 where: short stacking energy: -132.945 Base-Backbone interact. energy: 0.154 local terms energy: -122.685556 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 8.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -465.371326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.371326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.014464 (E_RNA) where: Base-Base interactions energy: -342.637 where: short stacking energy: -124.646 Base-Backbone interact. energy: -0.513 local terms energy: -128.056454 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -27.390 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -418.508168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.508168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.557067 (E_RNA) where: Base-Base interactions energy: -325.295 where: short stacking energy: -110.985 Base-Backbone interact. energy: -1.095 local terms energy: -100.166666 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -30.339 Dist. restrs. and SS energy: 8.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -440.465957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.465957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.076086 (E_RNA) where: Base-Base interactions energy: -327.668 where: short stacking energy: -118.195 Base-Backbone interact. energy: 2.089 local terms energy: -119.497098 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -30.970 Dist. restrs. and SS energy: 4.610 (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: 20 Temperature: 0.900000 Total energy: -560.960526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.960526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.979214 (E_RNA) where: Base-Base interactions energy: -409.183 where: short stacking energy: -158.658 Base-Backbone interact. energy: -0.213 local terms energy: -156.583113 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -41.964 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -522.751796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.751796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.058840 (E_RNA) where: Base-Base interactions energy: -388.573 where: short stacking energy: -143.721 Base-Backbone interact. energy: 1.706 local terms energy: -141.192254 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 5.307 (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: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -529.465880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.465880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.502600 (E_RNA) where: Base-Base interactions energy: -389.962 where: short stacking energy: -142.150 Base-Backbone interact. energy: -1.013 local terms energy: -142.527253 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -528.136600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.136600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.466326 (E_RNA) where: Base-Base interactions energy: -391.539 where: short stacking energy: -144.958 Base-Backbone interact. energy: 0.161 local terms energy: -140.088874 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -510.589233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.589233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.633095 (E_RNA) where: Base-Base interactions energy: -387.285 where: short stacking energy: -147.517 Base-Backbone interact. energy: -0.328 local terms energy: -126.020155 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -492.272790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.272790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.039294 (E_RNA) where: Base-Base interactions energy: -365.294 where: short stacking energy: -144.066 Base-Backbone interact. energy: -0.222 local terms energy: -131.523507 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -510.117440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.117440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.108278 (E_RNA) where: Base-Base interactions energy: -385.239 where: short stacking energy: -133.961 Base-Backbone interact. energy: 1.005 local terms energy: -129.078468 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -34.396 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -461.106129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.106129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.916590 (E_RNA) where: Base-Base interactions energy: -348.013 where: short stacking energy: -129.674 Base-Backbone interact. energy: -0.980 local terms energy: -122.923309 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 10.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -448.801001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.801001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.511609 (E_RNA) where: Base-Base interactions energy: -345.541 where: short stacking energy: -120.353 Base-Backbone interact. energy: 2.309 local terms energy: -111.279414 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -32.371 Dist. restrs. and SS energy: 5.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -439.193354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.193354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.364986 (E_RNA) where: Base-Base interactions energy: -325.264 where: short stacking energy: -119.690 Base-Backbone interact. energy: 5.855 local terms energy: -122.955546 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -561.182847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.182847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.884581 (E_RNA) where: Base-Base interactions energy: -404.677 where: short stacking energy: -158.480 Base-Backbone interact. energy: -0.519 local terms energy: -157.688773 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -539.234161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.234161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.833853 (E_RNA) where: Base-Base interactions energy: -401.527 where: short stacking energy: -145.818 Base-Backbone interact. energy: -0.745 local terms energy: -140.562113 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 3.600 (S_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: 21 Temperature: 1.000000 Total energy: -512.357262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.357262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.258697 (E_RNA) where: Base-Base interactions energy: -389.195 where: short stacking energy: -146.774 Base-Backbone interact. energy: 0.505 local terms energy: -132.568195 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -34.619 Dist. restrs. and SS energy: 8.901 (S_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: 21 Temperature: 1.050000 Total energy: -533.069739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.069739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.783899 (E_RNA) where: Base-Base interactions energy: -397.172 where: short stacking energy: -150.128 Base-Backbone interact. energy: -0.323 local terms energy: -139.288867 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 3.714 (S_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: 21 Temperature: 1.100000 Total energy: -522.275758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.275758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.008668 (E_RNA) where: Base-Base interactions energy: -385.964 where: short stacking energy: -141.840 Base-Backbone interact. energy: -0.214 local terms energy: -138.830557 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 2.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -504.671066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.671066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.657935 (E_RNA) where: Base-Base interactions energy: -371.135 where: short stacking energy: -139.754 Base-Backbone interact. energy: -0.450 local terms energy: -140.027846 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 5.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -471.196177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.196177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.007816 (E_RNA) where: Base-Base interactions energy: -342.742 where: short stacking energy: -130.461 Base-Backbone interact. energy: -0.249 local terms energy: -134.017270 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 5.812 (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: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -471.435570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.435570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.258219 (E_RNA) where: Base-Base interactions energy: -358.956 where: short stacking energy: -129.492 Base-Backbone interact. energy: 0.531 local terms energy: -115.832718 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -458.962974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.962974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.036449 (E_RNA) where: Base-Base interactions energy: -344.258 where: short stacking energy: -129.323 Base-Backbone interact. energy: -0.289 local terms energy: -117.489810 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -33.915 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -437.057930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.057930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.776698 (E_RNA) where: Base-Base interactions energy: -330.743 where: short stacking energy: -126.949 Base-Backbone interact. energy: 2.848 local terms energy: -114.882418 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -32.376 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -542.495335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.495335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.838841 (E_RNA) where: Base-Base interactions energy: -406.232 where: short stacking energy: -151.929 Base-Backbone interact. energy: -1.683 local terms energy: -138.923169 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -562.165986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.165986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.246579 (E_RNA) where: Base-Base interactions energy: -416.918 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.648 local terms energy: -147.681413 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -43.179 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -527.297460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.297460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.498203 (E_RNA) where: Base-Base interactions energy: -404.806 where: short stacking energy: -143.939 Base-Backbone interact. energy: 0.131 local terms energy: -126.823044 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -32.513 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -520.374915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.374915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.379963 (E_RNA) where: Base-Base interactions energy: -385.905 where: short stacking energy: -145.468 Base-Backbone interact. energy: -0.562 local terms energy: -137.913432 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -528.160150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.160150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.634462 (E_RNA) where: Base-Base interactions energy: -393.548 where: short stacking energy: -143.464 Base-Backbone interact. energy: -0.713 local terms energy: -135.453239 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 1.474 (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: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -513.136763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.136763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.994484 (E_RNA) where: Base-Base interactions energy: -373.111 where: short stacking energy: -132.768 Base-Backbone interact. energy: -0.086 local terms energy: -142.797430 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 2.858 (S_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: 22 Temperature: 1.200000 Total energy: -466.400620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.400620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.306441 (E_RNA) where: Base-Base interactions energy: -342.905 where: short stacking energy: -117.090 Base-Backbone interact. energy: -0.437 local terms energy: -124.965166 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -32.746 Dist. restrs. and SS energy: 1.906 (S_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: -458.568578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.568578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.336354 (E_RNA) where: Base-Base interactions energy: -343.833 where: short stacking energy: -125.409 Base-Backbone interact. energy: 0.066 local terms energy: -126.569463 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 11.768 (S_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: -440.005805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.005805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.081598 (E_RNA) where: Base-Base interactions energy: -344.406 where: short stacking energy: -126.217 Base-Backbone interact. energy: -0.296 local terms energy: -99.380234 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -9.453 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -439.513954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.513954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.822999 (E_RNA) where: Base-Base interactions energy: -328.100 where: short stacking energy: -124.302 Base-Backbone interact. energy: -1.164 local terms energy: -120.558752 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -33.629 Dist. restrs. and SS energy: 10.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -538.191892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.191892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.406273 (E_RNA) where: Base-Base interactions energy: -403.514 where: short stacking energy: -149.198 Base-Backbone interact. energy: -2.590 local terms energy: -134.301979 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 2.214 (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: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -557.885505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.885505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.412079 (E_RNA) where: Base-Base interactions energy: -417.830 where: short stacking energy: -158.716 Base-Backbone interact. energy: -0.586 local terms energy: -140.996722 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -42.226 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: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -520.100108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.100108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.971055 (E_RNA) where: Base-Base interactions energy: -388.812 where: short stacking energy: -134.038 Base-Backbone interact. energy: 0.757 local terms energy: -136.915966 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -542.882917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.882917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.109579 (E_RNA) where: Base-Base interactions energy: -398.967 where: short stacking energy: -149.905 Base-Backbone interact. energy: -0.166 local terms energy: -144.976707 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -35.693 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -524.045222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.045222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.369859 (E_RNA) where: Base-Base interactions energy: -389.149 where: short stacking energy: -138.966 Base-Backbone interact. energy: -0.205 local terms energy: -137.348877 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -516.108995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.108995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.018045 (E_RNA) where: Base-Base interactions energy: -382.854 where: short stacking energy: -140.706 Base-Backbone interact. energy: 1.164 local terms energy: -135.328675 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -35.519 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: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -492.724453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.724453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.113612 (E_RNA) where: Base-Base interactions energy: -370.243 where: short stacking energy: -134.886 Base-Backbone interact. energy: 0.943 local terms energy: -128.813554 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -461.896039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.896039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.726328 (E_RNA) where: Base-Base interactions energy: -344.981 where: short stacking energy: -120.843 Base-Backbone interact. energy: -0.761 local terms energy: -122.983687 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -31.459 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -435.499647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.499647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.843558 (E_RNA) where: Base-Base interactions energy: -323.406 where: short stacking energy: -115.100 Base-Backbone interact. energy: 1.951 local terms energy: -117.387924 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -29.676 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -440.471381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.471381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.577793 (E_RNA) where: Base-Base interactions energy: -323.991 where: short stacking energy: -117.121 Base-Backbone interact. energy: -0.437 local terms energy: -122.148977 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 6.106 (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: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -574.416276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.416276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.151794 (E_RNA) where: Base-Base interactions energy: -417.365 where: short stacking energy: -157.354 Base-Backbone interact. energy: -0.489 local terms energy: -159.297389 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -43.678 Dist. restrs. and SS energy: 2.736 (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: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -535.080013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.080013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.524131 (E_RNA) where: Base-Base interactions energy: -403.757 where: short stacking energy: -150.074 Base-Backbone interact. energy: -1.732 local terms energy: -134.612073 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -37.579 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -522.569635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.569635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.698446 (E_RNA) where: Base-Base interactions energy: -389.190 where: short stacking energy: -152.035 Base-Backbone interact. energy: 0.344 local terms energy: -139.852704 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: 6.129 (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: 24 Temperature: 1.050000 Total energy: -533.600587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.600587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.532849 (E_RNA) where: Base-Base interactions energy: -399.866 where: short stacking energy: -138.757 Base-Backbone interact. energy: -0.135 local terms energy: -135.013485 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -527.215732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.215732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.155563 (E_RNA) where: Base-Base interactions energy: -386.607 where: short stacking energy: -147.199 Base-Backbone interact. energy: -0.488 local terms energy: -142.059855 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -43.191 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -498.830897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.830897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.502043 (E_RNA) where: Base-Base interactions energy: -371.344 where: short stacking energy: -129.611 Base-Backbone interact. energy: 2.054 local terms energy: -130.211720 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -33.884 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: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -510.527815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.527815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.308409 (E_RNA) where: Base-Base interactions energy: -382.116 where: short stacking energy: -145.131 Base-Backbone interact. energy: -0.405 local terms energy: -128.786934 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -35.680 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: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -438.621802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.621802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.449920 (E_RNA) where: Base-Base interactions energy: -334.365 where: short stacking energy: -126.054 Base-Backbone interact. energy: 0.125 local terms energy: -119.209630 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -31.961 Dist. restrs. and SS energy: 14.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -453.271726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.271726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.419679 (E_RNA) where: Base-Base interactions energy: -347.956 where: short stacking energy: -122.050 Base-Backbone interact. energy: -0.391 local terms energy: -110.073382 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 5.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -419.612887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.612887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.234443 (E_RNA) where: Base-Base interactions energy: -302.817 where: short stacking energy: -109.905 Base-Backbone interact. energy: 0.289 local terms energy: -122.706961 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -29.854 Dist. restrs. and SS energy: 5.622 (S_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: 25 Temperature: 0.900000 Total energy: -575.343355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.343355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.870853 (E_RNA) where: Base-Base interactions energy: -419.234 where: short stacking energy: -164.754 Base-Backbone interact. energy: -0.315 local terms energy: -157.322512 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -521.373371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.373371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.735214 (E_RNA) where: Base-Base interactions energy: -371.644 where: short stacking energy: -132.147 Base-Backbone interact. energy: -0.900 local terms energy: -153.191034 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 4.362 (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: 25 Temperature: 1.000000 Total energy: -516.096439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.096439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.649200 (E_RNA) where: Base-Base interactions energy: -383.422 where: short stacking energy: -141.242 Base-Backbone interact. energy: -0.640 local terms energy: -137.586409 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 5.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -555.186942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.186942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.568091 (E_RNA) where: Base-Base interactions energy: -414.827 where: short stacking energy: -156.706 Base-Backbone interact. energy: -0.742 local terms energy: -139.999194 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -534.349355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.349355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.350851 (E_RNA) where: Base-Base interactions energy: -400.718 where: short stacking energy: -147.259 Base-Backbone interact. energy: 3.131 local terms energy: -137.763835 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -39.006 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: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -522.310146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.310146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.791065 (E_RNA) where: Base-Base interactions energy: -388.745 where: short stacking energy: -146.461 Base-Backbone interact. energy: 2.005 local terms energy: -137.051264 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -499.179480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.179480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.278629 (E_RNA) where: Base-Base interactions energy: -386.653 where: short stacking energy: -137.984 Base-Backbone interact. energy: 0.476 local terms energy: -114.418351 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -12.518 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -487.715909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.715909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.910593 (E_RNA) where: Base-Base interactions energy: -362.385 where: short stacking energy: -141.983 Base-Backbone interact. energy: 0.951 local terms energy: -128.475975 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -442.448030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.448030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.028208 (E_RNA) where: Base-Base interactions energy: -335.196 where: short stacking energy: -123.323 Base-Backbone interact. energy: -0.288 local terms energy: -120.543763 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -36.283 Dist. restrs. and SS energy: 13.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -427.564199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.564199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.759877 (E_RNA) where: Base-Base interactions energy: -318.713 where: short stacking energy: -113.346 Base-Backbone interact. energy: 1.833 local terms energy: -120.880418 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -30.578 Dist. restrs. and SS energy: 10.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -582.636154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.636154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.732242 (E_RNA) where: Base-Base interactions energy: -419.069 where: short stacking energy: -160.993 Base-Backbone interact. energy: -1.532 local terms energy: -163.131473 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -526.038756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.038756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.341945 (E_RNA) where: Base-Base interactions energy: -388.725 where: short stacking energy: -136.662 Base-Backbone interact. energy: 0.645 local terms energy: -141.262363 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -33.337 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -561.800665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.800665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.092786 (E_RNA) where: Base-Base interactions energy: -420.703 where: short stacking energy: -161.054 Base-Backbone interact. energy: -0.903 local terms energy: -140.964319 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -44.040 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -521.192474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.192474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.215781 (E_RNA) where: Base-Base interactions energy: -386.146 where: short stacking energy: -138.190 Base-Backbone interact. energy: -1.742 local terms energy: -139.327825 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -533.589597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.589597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.627544 (E_RNA) where: Base-Base interactions energy: -397.079 where: short stacking energy: -144.531 Base-Backbone interact. energy: -0.442 local terms energy: -137.106916 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -34.238 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: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -537.890706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.890706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.364233 (E_RNA) where: Base-Base interactions energy: -390.944 where: short stacking energy: -144.658 Base-Backbone interact. energy: 0.388 local terms energy: -149.449789 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -40.103 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -513.806246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.806246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.120581 (E_RNA) where: Base-Base interactions energy: -390.818 where: short stacking energy: -141.409 Base-Backbone interact. energy: 2.178 local terms energy: -126.481096 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -510.078290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.078290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.237780 (E_RNA) where: Base-Base interactions energy: -393.423 where: short stacking energy: -150.721 Base-Backbone interact. energy: 1.782 local terms energy: -120.736563 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -423.702612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.702612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.710628 (E_RNA) where: Base-Base interactions energy: -321.931 where: short stacking energy: -115.315 Base-Backbone interact. energy: 2.640 local terms energy: -114.420142 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -27.259 Dist. restrs. and SS energy: 10.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -438.473874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.473874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.821687 (E_RNA) where: Base-Base interactions energy: -319.881 where: short stacking energy: -116.078 Base-Backbone interact. energy: 3.275 local terms energy: -129.215839 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 7.348 (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: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -571.274530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.274530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.568567 (E_RNA) where: Base-Base interactions energy: -413.939 where: short stacking energy: -158.725 Base-Backbone interact. energy: -0.491 local terms energy: -158.138445 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 1.294 (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: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -570.872051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.872051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.107282 (E_RNA) where: Base-Base interactions energy: -428.137 where: short stacking energy: -158.927 Base-Backbone interact. energy: -0.195 local terms energy: -143.952070 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -529.597197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.597197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.427847 (E_RNA) where: Base-Base interactions energy: -389.355 where: short stacking energy: -147.980 Base-Backbone interact. energy: -0.132 local terms energy: -145.941366 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 5.831 (S_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: 27 Temperature: 1.050000 Total energy: -551.333802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.333802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.109444 (E_RNA) where: Base-Base interactions energy: -406.915 where: short stacking energy: -149.836 Base-Backbone interact. energy: 3.635 local terms energy: -148.829888 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -503.272050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.272050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.717328 (E_RNA) where: Base-Base interactions energy: -376.826 where: short stacking energy: -144.267 Base-Backbone interact. energy: -1.221 local terms energy: -133.670206 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 8.445 (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: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -513.798877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.798877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.354166 (E_RNA) where: Base-Base interactions energy: -390.933 where: short stacking energy: -147.577 Base-Backbone interact. energy: -0.574 local terms energy: -123.846601 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -40.679 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -526.656245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.656245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.577748 (E_RNA) where: Base-Base interactions energy: -385.135 where: short stacking energy: -149.799 Base-Backbone interact. energy: 2.672 local terms energy: -147.114360 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -41.613 Dist. restrs. and SS energy: 2.922 (S_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: 27 Temperature: 1.250000 Total energy: -538.920055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.920055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.809936 (E_RNA) where: Base-Base interactions energy: -406.137 where: short stacking energy: -152.809 Base-Backbone interact. energy: 2.801 local terms energy: -136.676752 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -413.561439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.561439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.917834 (E_RNA) where: Base-Base interactions energy: -302.164 where: short stacking energy: -110.102 Base-Backbone interact. energy: -0.715 local terms energy: -123.038234 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -28.033 Dist. restrs. and SS energy: 12.356 (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: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -448.152001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.152001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.540367 (E_RNA) where: Base-Base interactions energy: -347.273 where: short stacking energy: -135.438 Base-Backbone interact. energy: -1.168 local terms energy: -106.099261 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -14.200 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 6.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -581.491621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.491621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.634933 (E_RNA) where: Base-Base interactions energy: -429.832 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.430 local terms energy: -151.372927 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -44.722 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: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -568.313429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.313429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.436908 (E_RNA) where: Base-Base interactions energy: -425.868 where: short stacking energy: -158.915 Base-Backbone interact. energy: -0.541 local terms energy: -142.473057 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.123 (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: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -558.875019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.875019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.272867 (E_RNA) where: Base-Base interactions energy: -415.383 where: short stacking energy: -153.270 Base-Backbone interact. energy: -0.044 local terms energy: -143.846024 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -35.477 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: 4, replica: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -521.041092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.041092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.832669 (E_RNA) where: Base-Base interactions energy: -384.646 where: short stacking energy: -143.629 Base-Backbone interact. energy: 0.168 local terms energy: -140.354534 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -34.531 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -531.789443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.789443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.000537 (E_RNA) where: Base-Base interactions energy: -408.112 where: short stacking energy: -143.948 Base-Backbone interact. energy: -0.062 local terms energy: -123.826747 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -41.670 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: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -490.237712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.237712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.881536 (E_RNA) where: Base-Base interactions energy: -377.794 where: short stacking energy: -145.122 Base-Backbone interact. energy: 1.333 local terms energy: -119.420196 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 5.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -539.291222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.291222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.498720 (E_RNA) where: Base-Base interactions energy: -400.617 where: short stacking energy: -150.591 Base-Backbone interact. energy: 0.576 local terms energy: -140.457944 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 1.207 (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: 28 Temperature: 1.250000 Total energy: -523.779792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.779792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.973451 (E_RNA) where: Base-Base interactions energy: -396.055 where: short stacking energy: -146.332 Base-Backbone interact. energy: -0.057 local terms energy: -127.861967 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -40.821 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: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -467.898881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.898881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.745110 (E_RNA) where: Base-Base interactions energy: -346.048 where: short stacking energy: -128.802 Base-Backbone interact. energy: 1.273 local terms energy: -131.969874 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -36.896 Dist. restrs. and SS energy: 8.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -400.736912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.736912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.689484 (E_RNA) where: Base-Base interactions energy: -288.879 where: short stacking energy: -104.207 Base-Backbone interact. energy: -0.160 local terms energy: -116.650849 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -28.402 Dist. restrs. and SS energy: 4.953 (S_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: 29 Temperature: 0.900000 Total energy: -585.039445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.039445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.388937 (E_RNA) where: Base-Base interactions energy: -420.858 where: short stacking energy: -162.616 Base-Backbone interact. energy: -0.411 local terms energy: -165.120266 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -45.121 Dist. restrs. and SS energy: 1.349 (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: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -572.660468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.660468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.217016 (E_RNA) where: Base-Base interactions energy: -421.748 where: short stacking energy: -158.376 Base-Backbone interact. energy: -0.862 local terms energy: -150.606549 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -43.042 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: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -551.653500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.653500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.374533 (E_RNA) where: Base-Base interactions energy: -415.257 where: short stacking energy: -150.769 Base-Backbone interact. energy: -0.429 local terms energy: -137.688818 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -555.068524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.068524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.180688 (E_RNA) where: Base-Base interactions energy: -425.069 where: short stacking energy: -161.472 Base-Backbone interact. energy: -0.561 local terms energy: -129.550651 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -43.599 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -516.400135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.400135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.203748 (E_RNA) where: Base-Base interactions energy: -388.078 where: short stacking energy: -151.415 Base-Backbone interact. energy: 0.928 local terms energy: -131.053694 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 1.804 (S_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: -532.649351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.649351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.906463 (E_RNA) where: Base-Base interactions energy: -394.374 where: short stacking energy: -137.007 Base-Backbone interact. energy: -0.347 local terms energy: -139.185011 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -502.026345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.026345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.116087 (E_RNA) where: Base-Base interactions energy: -385.777 where: short stacking energy: -142.379 Base-Backbone interact. energy: 0.601 local terms energy: -121.939762 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -35.596 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: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -454.933528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.933528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.569751 (E_RNA) where: Base-Base interactions energy: -334.422 where: short stacking energy: -126.411 Base-Backbone interact. energy: 1.042 local terms energy: -129.189509 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 7.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -523.493196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.493196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.777150 (E_RNA) where: Base-Base interactions energy: -390.479 where: short stacking energy: -143.969 Base-Backbone interact. energy: 1.676 local terms energy: -135.973872 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -390.699336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.699336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.842613 (E_RNA) where: Base-Base interactions energy: -293.990 where: short stacking energy: -104.547 Base-Backbone interact. energy: 0.425 local terms energy: -106.277783 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -24.223 Dist. restrs. and SS energy: 9.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -595.620814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.620814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.835024 (E_RNA) where: Base-Base interactions energy: -438.124 where: short stacking energy: -164.308 Base-Backbone interact. energy: -0.929 local terms energy: -156.782279 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -45.312 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: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -577.311472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.311472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.568318 (E_RNA) where: Base-Base interactions energy: -429.669 where: short stacking energy: -165.831 Base-Backbone interact. energy: -0.563 local terms energy: -147.336044 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -44.150 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: 30 Temperature: 1.000000 Total energy: -550.603116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.603116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.151129 (E_RNA) where: Base-Base interactions energy: -410.786 where: short stacking energy: -155.925 Base-Backbone interact. energy: 0.963 local terms energy: -141.328307 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -560.364305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.364305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.639130 (E_RNA) where: Base-Base interactions energy: -414.928 where: short stacking energy: -158.890 Base-Backbone interact. energy: -0.367 local terms energy: -145.345019 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -43.566 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -542.995154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.995154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.116393 (E_RNA) where: Base-Base interactions energy: -408.043 where: short stacking energy: -153.606 Base-Backbone interact. energy: -0.308 local terms energy: -135.765993 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -499.487876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.487876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.785303 (E_RNA) where: Base-Base interactions energy: -371.715 where: short stacking energy: -136.590 Base-Backbone interact. energy: -0.214 local terms energy: -135.857015 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 8.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -505.968501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.968501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.917179 (E_RNA) where: Base-Base interactions energy: -378.985 where: short stacking energy: -137.662 Base-Backbone interact. energy: -1.014 local terms energy: -130.918322 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -35.051 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: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -467.024180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.024180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.039921 (E_RNA) where: Base-Base interactions energy: -362.803 where: short stacking energy: -132.110 Base-Backbone interact. energy: -0.552 local terms energy: -111.668883 where: bonds (distance) C4'-P energy: -10.688 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 7.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -516.105563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.105563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.840129 (E_RNA) where: Base-Base interactions energy: -386.731 where: short stacking energy: -138.280 Base-Backbone interact. energy: 2.364 local terms energy: -134.473551 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -365.190720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.190720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.453451 (E_RNA) where: Base-Base interactions energy: -270.168 where: short stacking energy: -95.288 Base-Backbone interact. energy: 0.244 local terms energy: -102.529316 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -25.069 Dist. restrs. and SS energy: 7.263 (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: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -589.006362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.006362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.174713 (E_RNA) where: Base-Base interactions energy: -425.497 where: short stacking energy: -155.305 Base-Backbone interact. energy: -1.146 local terms energy: -162.531293 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -45.486 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: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -568.699185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.699185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.935254 (E_RNA) where: Base-Base interactions energy: -411.911 where: short stacking energy: -147.745 Base-Backbone interact. energy: 0.411 local terms energy: -157.434969 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -41.880 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -575.554085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.554085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.705313 (E_RNA) where: Base-Base interactions energy: -429.801 where: short stacking energy: -162.068 Base-Backbone interact. energy: -0.481 local terms energy: -146.940023 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -542.675083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.675083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.158683 (E_RNA) where: Base-Base interactions energy: -413.130 where: short stacking energy: -151.732 Base-Backbone interact. energy: 1.221 local terms energy: -134.363358 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.113 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -571.126000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.126000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.517601 (E_RNA) where: Base-Base interactions energy: -421.419 where: short stacking energy: -151.567 Base-Backbone interact. energy: -0.098 local terms energy: -150.000563 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -46.738 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: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -494.603949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.603949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.205004 (E_RNA) where: Base-Base interactions energy: -367.358 where: short stacking energy: -132.731 Base-Backbone interact. energy: -0.162 local terms energy: -129.684609 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -32.531 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -491.696427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.696427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.753468 (E_RNA) where: Base-Base interactions energy: -387.122 where: short stacking energy: -142.460 Base-Backbone interact. energy: 1.215 local terms energy: -109.846681 where: bonds (distance) C4'-P energy: -7.579 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -535.344946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.344946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.119352 (E_RNA) where: Base-Base interactions energy: -388.470 where: short stacking energy: -147.134 Base-Backbone interact. energy: 0.749 local terms energy: -148.398417 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -41.568 Dist. restrs. and SS energy: 0.774 (S_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: 31 Temperature: 1.300000 Total energy: -467.013967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.013967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.442914 (E_RNA) where: Base-Base interactions energy: -352.316 where: short stacking energy: -132.464 Base-Backbone interact. energy: 3.037 local terms energy: -127.163981 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 9.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -386.824467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.824467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.528043 (E_RNA) where: Base-Base interactions energy: -295.429 where: short stacking energy: -115.636 Base-Backbone interact. energy: -1.097 local terms energy: -107.002018 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -28.416 Dist. restrs. and SS energy: 16.704 (S_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: 32 Temperature: 0.900000 Total energy: -576.929659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.929659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.293375 (E_RNA) where: Base-Base interactions energy: -424.673 where: short stacking energy: -156.463 Base-Backbone interact. energy: -1.247 local terms energy: -151.373807 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -41.177 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: 32 Temperature: 0.950000 Total energy: -584.879884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.879884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.096069 (E_RNA) where: Base-Base interactions energy: -429.249 where: short stacking energy: -160.002 Base-Backbone interact. energy: -0.312 local terms energy: -155.535760 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -44.456 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: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -565.325097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.325097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.726017 (E_RNA) where: Base-Base interactions energy: -421.073 where: short stacking energy: -149.802 Base-Backbone interact. energy: -0.487 local terms energy: -144.647111 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -42.883 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -543.405696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.405696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.869623 (E_RNA) where: Base-Base interactions energy: -409.149 where: short stacking energy: -149.130 Base-Backbone interact. energy: 0.558 local terms energy: -136.588694 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -562.749360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.749360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.024119 (E_RNA) where: Base-Base interactions energy: -412.483 where: short stacking energy: -153.381 Base-Backbone interact. energy: -0.357 local terms energy: -150.184863 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -482.164123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.164123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.153382 (E_RNA) where: Base-Base interactions energy: -364.381 where: short stacking energy: -137.262 Base-Backbone interact. energy: -0.466 local terms energy: -127.306690 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -34.522 Dist. restrs. and SS energy: 9.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -539.727451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.727451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.074209 (E_RNA) where: Base-Base interactions energy: -414.943 where: short stacking energy: -151.541 Base-Backbone interact. energy: -0.008 local terms energy: -125.122866 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -39.160 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: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -485.475732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.475732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.108084 (E_RNA) where: Base-Base interactions energy: -365.055 where: short stacking energy: -133.390 Base-Backbone interact. energy: -1.030 local terms energy: -126.023162 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 6.632 (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: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -488.106569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.106569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.774191 (E_RNA) where: Base-Base interactions energy: -372.433 where: short stacking energy: -144.984 Base-Backbone interact. energy: -0.176 local terms energy: -123.165823 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 7.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -428.705686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.705686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.548507 (E_RNA) where: Base-Base interactions energy: -322.505 where: short stacking energy: -129.240 Base-Backbone interact. energy: -0.271 local terms energy: -113.997031 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 7.843 (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: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -576.770481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.770481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.923355 (E_RNA) where: Base-Base interactions energy: -422.320 where: short stacking energy: -159.490 Base-Backbone interact. energy: -0.251 local terms energy: -154.352224 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -40.234 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: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -571.624904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.624904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.025287 (E_RNA) where: Base-Base interactions energy: -425.906 where: short stacking energy: -159.389 Base-Backbone interact. energy: -0.959 local terms energy: -145.620548 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -573.925976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.925976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.000071 (E_RNA) where: Base-Base interactions energy: -422.864 where: short stacking energy: -155.107 Base-Backbone interact. energy: -0.351 local terms energy: -150.785108 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -44.978 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: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -574.507512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.507512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.823774 (E_RNA) where: Base-Base interactions energy: -425.854 where: short stacking energy: -154.946 Base-Backbone interact. energy: -0.799 local terms energy: -148.170514 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -44.591 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -540.664334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.664334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.317373 (E_RNA) where: Base-Base interactions energy: -405.110 where: short stacking energy: -149.827 Base-Backbone interact. energy: -0.215 local terms energy: -137.416675 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -544.691760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.691760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.320097 (E_RNA) where: Base-Base interactions energy: -399.208 where: short stacking energy: -146.720 Base-Backbone interact. energy: -0.034 local terms energy: -146.077811 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -39.103 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: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -469.125805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.125805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.200148 (E_RNA) where: Base-Base interactions energy: -345.363 where: short stacking energy: -129.764 Base-Backbone interact. energy: -0.351 local terms energy: -132.486896 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 9.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -494.157905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.157905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.308916 (E_RNA) where: Base-Base interactions energy: -369.246 where: short stacking energy: -137.738 Base-Backbone interact. energy: -1.074 local terms energy: -131.626447 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -33.785 Dist. restrs. and SS energy: 7.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -477.811913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.811913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.974354 (E_RNA) where: Base-Base interactions energy: -353.942 where: short stacking energy: -130.158 Base-Backbone interact. energy: -1.431 local terms energy: -134.509478 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 10.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.909 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -422.064032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.064032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.328095 (E_RNA) where: Base-Base interactions energy: -314.835 where: short stacking energy: -129.098 Base-Backbone interact. energy: 4.729 local terms energy: -122.222433 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: 10.264 (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: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -580.492408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.492408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.703238 (E_RNA) where: Base-Base interactions energy: -433.054 where: short stacking energy: -158.084 Base-Backbone interact. energy: -0.307 local terms energy: -147.342032 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -42.700 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: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -568.093984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.093984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.016675 (E_RNA) where: Base-Base interactions energy: -417.827 where: short stacking energy: -153.017 Base-Backbone interact. energy: -1.109 local terms energy: -150.081219 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -40.994 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: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -580.360777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.360777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.517181 (E_RNA) where: Base-Base interactions energy: -427.044 where: short stacking energy: -161.217 Base-Backbone interact. energy: -0.361 local terms energy: -153.111695 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -566.886404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.886404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.295763 (E_RNA) where: Base-Base interactions energy: -424.999 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.384 local terms energy: -141.912907 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -544.363913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.363913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.998640 (E_RNA) where: Base-Base interactions energy: -401.447 where: short stacking energy: -146.272 Base-Backbone interact. energy: -0.128 local terms energy: -143.423972 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -538.177448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.177448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.132262 (E_RNA) where: Base-Base interactions energy: -396.568 where: short stacking energy: -145.464 Base-Backbone interact. energy: 0.343 local terms energy: -143.208786 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -483.655432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.655432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.490692 (E_RNA) where: Base-Base interactions energy: -358.241 where: short stacking energy: -130.233 Base-Backbone interact. energy: -0.238 local terms energy: -132.341426 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 6.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -469.782066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.782066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.808398 (E_RNA) where: Base-Base interactions energy: -343.277 where: short stacking energy: -121.968 Base-Backbone interact. energy: -0.495 local terms energy: -132.036084 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -31.487 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -452.299368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.299368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.848345 (E_RNA) where: Base-Base interactions energy: -337.475 where: short stacking energy: -125.233 Base-Backbone interact. energy: -0.428 local terms energy: -122.945132 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: 8.549 (S_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: -440.033005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.033005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.783155 (E_RNA) where: Base-Base interactions energy: -345.094 where: short stacking energy: -127.175 Base-Backbone interact. energy: 1.604 local terms energy: -106.293327 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -10.805 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -29.703 Dist. restrs. and SS energy: 9.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -591.402650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.402650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.943757 (E_RNA) where: Base-Base interactions energy: -433.508 where: short stacking energy: -159.328 Base-Backbone interact. energy: 0.154 local terms energy: -158.589159 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -45.319 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: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -580.201945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.201945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.463818 (E_RNA) where: Base-Base interactions energy: -437.311 where: short stacking energy: -164.977 Base-Backbone interact. energy: -0.328 local terms energy: -142.824128 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -45.308 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: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -551.539481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.539481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.283417 (E_RNA) where: Base-Base interactions energy: -405.851 where: short stacking energy: -148.276 Base-Backbone interact. energy: -0.281 local terms energy: -146.151448 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -38.776 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: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -567.461514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.461514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.280401 (E_RNA) where: Base-Base interactions energy: -422.354 where: short stacking energy: -156.952 Base-Backbone interact. energy: -0.900 local terms energy: -145.026886 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -43.882 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -552.644060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.644060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.021457 (E_RNA) where: Base-Base interactions energy: -410.634 where: short stacking energy: -153.403 Base-Backbone interact. energy: -0.018 local terms energy: -142.369752 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -40.617 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: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -527.071867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.071867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.595779 (E_RNA) where: Base-Base interactions energy: -395.212 where: short stacking energy: -142.868 Base-Backbone interact. energy: -0.999 local terms energy: -132.937527 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -490.288305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.288305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.263924 (E_RNA) where: Base-Base interactions energy: -379.790 where: short stacking energy: -141.992 Base-Backbone interact. energy: 0.302 local terms energy: -114.775485 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 3.976 (S_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: -468.664955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.664955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.345228 (E_RNA) where: Base-Base interactions energy: -348.334 where: short stacking energy: -131.299 Base-Backbone interact. energy: -0.178 local terms energy: -122.833096 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -450.652050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.652050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.301685 (E_RNA) where: Base-Base interactions energy: -336.863 where: short stacking energy: -122.721 Base-Backbone interact. energy: 1.253 local terms energy: -120.692209 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 5.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -447.466160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.466160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.933278 (E_RNA) where: Base-Base interactions energy: -326.348 where: short stacking energy: -117.817 Base-Backbone interact. energy: -1.072 local terms energy: -126.513329 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -30.913 Dist. restrs. and SS energy: 6.467 (S_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: 36 Temperature: 0.900000 Total energy: -588.978996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.978996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.362902 (E_RNA) where: Base-Base interactions energy: -428.440 where: short stacking energy: -155.988 Base-Backbone interact. energy: -0.889 local terms energy: -160.034533 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -43.714 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: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -584.329093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.329093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.434058 (E_RNA) where: Base-Base interactions energy: -425.751 where: short stacking energy: -156.589 Base-Backbone interact. energy: -0.458 local terms energy: -159.191535 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -570.269921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.269921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.770767 (E_RNA) where: Base-Base interactions energy: -421.089 where: short stacking energy: -157.276 Base-Backbone interact. energy: -0.970 local terms energy: -148.712009 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -562.743151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.743151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.420328 (E_RNA) where: Base-Base interactions energy: -417.106 where: short stacking energy: -157.328 Base-Backbone interact. energy: 0.065 local terms energy: -146.378773 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -559.777348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.777348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.987152 (E_RNA) where: Base-Base interactions energy: -416.600 where: short stacking energy: -152.385 Base-Backbone interact. energy: -0.102 local terms energy: -143.285425 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -40.896 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: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -529.943978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.943978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.925933 (E_RNA) where: Base-Base interactions energy: -401.237 where: short stacking energy: -145.900 Base-Backbone interact. energy: -0.284 local terms energy: -130.384388 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -35.594 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -484.548449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.548449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.350019 (E_RNA) where: Base-Base interactions energy: -357.027 where: short stacking energy: -136.456 Base-Backbone interact. energy: -0.208 local terms energy: -135.115675 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 7.802 (S_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: 36 Temperature: 1.250000 Total energy: -491.878084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.878084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.811533 (E_RNA) where: Base-Base interactions energy: -367.277 where: short stacking energy: -142.359 Base-Backbone interact. energy: -0.752 local terms energy: -131.782882 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 7.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -458.187041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.187041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.080825 (E_RNA) where: Base-Base interactions energy: -347.254 where: short stacking energy: -135.700 Base-Backbone interact. energy: 0.294 local terms energy: -119.120371 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -33.582 Dist. restrs. and SS energy: 7.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -469.178941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.178941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.172458 (E_RNA) where: Base-Base interactions energy: -344.931 where: short stacking energy: -129.712 Base-Backbone interact. energy: 1.431 local terms energy: -132.672128 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 6.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -593.127764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.127764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.324508 (E_RNA) where: Base-Base interactions energy: -430.377 where: short stacking energy: -166.250 Base-Backbone interact. energy: -0.756 local terms energy: -162.191052 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -578.767273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.767273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.235417 (E_RNA) where: Base-Base interactions energy: -434.305 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.235 local terms energy: -144.695824 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -44.051 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -579.126372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.126372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.395840 (E_RNA) where: Base-Base interactions energy: -428.217 where: short stacking energy: -159.307 Base-Backbone interact. energy: -0.545 local terms energy: -150.633781 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -560.407989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.407989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.662707 (E_RNA) where: Base-Base interactions energy: -423.578 where: short stacking energy: -162.644 Base-Backbone interact. energy: -0.045 local terms energy: -137.039592 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -538.427126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.427126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.828402 (E_RNA) where: Base-Base interactions energy: -401.462 where: short stacking energy: -145.734 Base-Backbone interact. energy: -0.648 local terms energy: -137.719139 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -39.760 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: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -530.353109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.353109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.005592 (E_RNA) where: Base-Base interactions energy: -385.664 where: short stacking energy: -147.232 Base-Backbone interact. energy: 0.385 local terms energy: -147.726658 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -489.858364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.858364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.618378 (E_RNA) where: Base-Base interactions energy: -360.446 where: short stacking energy: -134.007 Base-Backbone interact. energy: -0.568 local terms energy: -135.603935 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 6.760 (S_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: 37 Temperature: 1.250000 Total energy: -454.177597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.177597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.238517 (E_RNA) where: Base-Base interactions energy: -349.306 where: short stacking energy: -119.197 Base-Backbone interact. energy: -0.274 local terms energy: -111.658771 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -28.363 Dist. restrs. and SS energy: 7.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -503.011599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.011599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.114519 (E_RNA) where: Base-Base interactions energy: -373.762 where: short stacking energy: -146.421 Base-Backbone interact. energy: -0.554 local terms energy: -134.798745 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 6.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -455.416692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.416692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.009640 (E_RNA) where: Base-Base interactions energy: -347.148 where: short stacking energy: -134.094 Base-Backbone interact. energy: -1.062 local terms energy: -114.799596 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 7.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -591.634474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.634474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.667929 (E_RNA) where: Base-Base interactions energy: -436.774 where: short stacking energy: -160.476 Base-Backbone interact. energy: -0.177 local terms energy: -154.716530 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -46.501 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: 38 Temperature: 0.950000 Total energy: -584.526683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.526683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.879498 (E_RNA) where: Base-Base interactions energy: -429.518 where: short stacking energy: -163.197 Base-Backbone interact. energy: -0.603 local terms energy: -154.758653 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -44.148 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: 38 Temperature: 1.000000 Total energy: -565.219800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.219800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.619156 (E_RNA) where: Base-Base interactions energy: -423.065 where: short stacking energy: -155.616 Base-Backbone interact. energy: 0.970 local terms energy: -143.523871 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -42.261 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: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -576.850815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.850815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.368766 (E_RNA) where: Base-Base interactions energy: -422.839 where: short stacking energy: -160.003 Base-Backbone interact. energy: -0.685 local terms energy: -154.384492 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -552.329550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.329550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.321463 (E_RNA) where: Base-Base interactions energy: -415.449 where: short stacking energy: -155.481 Base-Backbone interact. energy: -0.041 local terms energy: -137.830906 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -40.767 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: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -534.873038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.873038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.306324 (E_RNA) where: Base-Base interactions energy: -392.649 where: short stacking energy: -143.017 Base-Backbone interact. energy: -0.003 local terms energy: -142.654871 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -503.994446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.994446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.233150 (E_RNA) where: Base-Base interactions energy: -365.509 where: short stacking energy: -140.816 Base-Backbone interact. energy: -0.526 local terms energy: -144.198451 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 6.239 (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: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -455.127008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.127008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.268579 (E_RNA) where: Base-Base interactions energy: -351.001 where: short stacking energy: -124.768 Base-Backbone interact. energy: 0.018 local terms energy: -112.285551 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -31.311 Dist. restrs. and SS energy: 8.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -468.887872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.887872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.754795 (E_RNA) where: Base-Base interactions energy: -347.843 where: short stacking energy: -130.203 Base-Backbone interact. energy: -0.415 local terms energy: -124.496891 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 3.867 (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: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -478.709758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.709758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.264624 (E_RNA) where: Base-Base interactions energy: -353.177 where: short stacking energy: -136.539 Base-Backbone interact. energy: 2.263 local terms energy: -139.280290 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 9.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -584.081251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.081251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.307262 (E_RNA) where: Base-Base interactions energy: -429.007 where: short stacking energy: -160.682 Base-Backbone interact. energy: -0.317 local terms energy: -154.983431 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -47.766 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: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -579.164923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.164923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.447020 (E_RNA) where: Base-Base interactions energy: -430.718 where: short stacking energy: -163.747 Base-Backbone interact. energy: -0.148 local terms energy: -148.580313 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -570.497275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.497275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.886728 (E_RNA) where: Base-Base interactions energy: -414.914 where: short stacking energy: -156.698 Base-Backbone interact. energy: 1.373 local terms energy: -157.345173 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -42.774 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: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -550.354487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.354487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.086627 (E_RNA) where: Base-Base interactions energy: -408.714 where: short stacking energy: -153.245 Base-Backbone interact. energy: 1.881 local terms energy: -145.254272 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -550.752536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.752536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.283152 (E_RNA) where: Base-Base interactions energy: -425.159 where: short stacking energy: -164.860 Base-Backbone interact. energy: 1.285 local terms energy: -129.936717 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -41.671 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -544.094863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.094863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.387180 (E_RNA) where: Base-Base interactions energy: -398.683 where: short stacking energy: -143.290 Base-Backbone interact. energy: 0.859 local terms energy: -146.563506 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -495.095030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.095030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.027070 (E_RNA) where: Base-Base interactions energy: -366.187 where: short stacking energy: -139.219 Base-Backbone interact. energy: -1.452 local terms energy: -133.388249 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 5.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -473.518019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.518019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.354969 (E_RNA) where: Base-Base interactions energy: -352.337 where: short stacking energy: -133.757 Base-Backbone interact. energy: -1.559 local terms energy: -123.459220 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 3.837 (S_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: 39 Temperature: 1.300000 Total energy: -445.683805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.683805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.126939 (E_RNA) where: Base-Base interactions energy: -337.981 where: short stacking energy: -124.788 Base-Backbone interact. energy: 0.782 local terms energy: -119.928560 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -30.396 Dist. restrs. and SS energy: 11.443 (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: 39 Temperature: 1.350000 Total energy: -467.148434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.148434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.430755 (E_RNA) where: Base-Base interactions energy: -346.286 where: short stacking energy: -131.251 Base-Backbone interact. energy: -0.934 local terms energy: -130.932623 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 10.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -594.038838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.038838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.304335 (E_RNA) where: Base-Base interactions energy: -442.656 where: short stacking energy: -164.474 Base-Backbone interact. energy: -0.709 local terms energy: -150.938827 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -45.148 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: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -579.767727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.767727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.992031 (E_RNA) where: Base-Base interactions energy: -427.971 where: short stacking energy: -162.930 Base-Backbone interact. energy: -0.381 local terms energy: -151.640527 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -47.369 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: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -566.662062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.662062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.020912 (E_RNA) where: Base-Base interactions energy: -423.197 where: short stacking energy: -164.403 Base-Backbone interact. energy: 0.835 local terms energy: -144.658895 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -540.355400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.355400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.345151 (E_RNA) where: Base-Base interactions energy: -400.919 where: short stacking energy: -155.541 Base-Backbone interact. energy: 0.633 local terms energy: -143.359363 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -543.784421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.784421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.425779 (E_RNA) where: Base-Base interactions energy: -413.387 where: short stacking energy: -154.488 Base-Backbone interact. energy: 4.688 local terms energy: -135.726583 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -37.020 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: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -548.543209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.543209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.443109 (E_RNA) where: Base-Base interactions energy: -408.426 where: short stacking energy: -159.242 Base-Backbone interact. energy: -0.528 local terms energy: -140.488959 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -512.865256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.865256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.030489 (E_RNA) where: Base-Base interactions energy: -387.459 where: short stacking energy: -149.247 Base-Backbone interact. energy: -0.291 local terms energy: -128.280097 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -43.235 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -498.808789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.808789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.961677 (E_RNA) where: Base-Base interactions energy: -375.183 where: short stacking energy: -142.618 Base-Backbone interact. energy: -0.583 local terms energy: -129.196388 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 6.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -491.297229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.297229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.053946 (E_RNA) where: Base-Base interactions energy: -371.552 where: short stacking energy: -149.059 Base-Backbone interact. energy: 2.010 local terms energy: -129.120083 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 5.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.608 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -424.253015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.253015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.946099 (E_RNA) where: Base-Base interactions energy: -320.127 where: short stacking energy: -112.484 Base-Backbone interact. energy: -0.521 local terms energy: -108.298371 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -27.527 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -598.988580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.988580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.203762 (E_RNA) where: Base-Base interactions energy: -437.867 where: short stacking energy: -161.955 Base-Backbone interact. energy: -0.443 local terms energy: -160.894214 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -44.598 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: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -580.012418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.012418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.643604 (E_RNA) where: Base-Base interactions energy: -421.615 where: short stacking energy: -162.233 Base-Backbone interact. energy: -0.105 local terms energy: -158.924095 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -42.711 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: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -583.636453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.636453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.853501 (E_RNA) where: Base-Base interactions energy: -428.030 where: short stacking energy: -154.381 Base-Backbone interact. energy: -0.038 local terms energy: -155.785427 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -541.917365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.917365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.836084 (E_RNA) where: Base-Base interactions energy: -403.561 where: short stacking energy: -152.072 Base-Backbone interact. energy: -0.314 local terms energy: -140.143701 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -545.833179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.833179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.207745 (E_RNA) where: Base-Base interactions energy: -405.559 where: short stacking energy: -144.028 Base-Backbone interact. energy: -1.005 local terms energy: -139.643536 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -38.960 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: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -550.147967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.147967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.504586 (E_RNA) where: Base-Base interactions energy: -418.936 where: short stacking energy: -160.110 Base-Backbone interact. energy: 0.958 local terms energy: -132.648101 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -43.215 Dist. restrs. and SS energy: 0.357 (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: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -503.686190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.686190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.144216 (E_RNA) where: Base-Base interactions energy: -385.146 where: short stacking energy: -152.565 Base-Backbone interact. energy: 0.229 local terms energy: -126.227488 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -41.079 Dist. restrs. and SS energy: 7.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -477.057912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.057912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.564971 (E_RNA) where: Base-Base interactions energy: -352.511 where: short stacking energy: -130.915 Base-Backbone interact. energy: -0.674 local terms energy: -129.380381 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 5.507 (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: 41 Temperature: 1.300000 Total energy: -496.750929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.750929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.867967 (E_RNA) where: Base-Base interactions energy: -372.445 where: short stacking energy: -143.177 Base-Backbone interact. energy: -0.385 local terms energy: -128.037758 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -434.149449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.149449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.673783 (E_RNA) where: Base-Base interactions energy: -334.724 where: short stacking energy: -127.578 Base-Backbone interact. energy: 1.192 local terms energy: -109.142425 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -28.388 Dist. restrs. and SS energy: 8.524 (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: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -600.307283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.307283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.367962 (E_RNA) where: Base-Base interactions energy: -442.867 where: short stacking energy: -167.360 Base-Backbone interact. energy: -0.573 local terms energy: -156.928100 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -46.284 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: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -584.172342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.172342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.788283 (E_RNA) where: Base-Base interactions energy: -431.891 where: short stacking energy: -163.286 Base-Backbone interact. energy: 0.312 local terms energy: -153.208925 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -40.706 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: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -594.572489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.572489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.791032 (E_RNA) where: Base-Base interactions energy: -438.717 where: short stacking energy: -169.362 Base-Backbone interact. energy: -0.007 local terms energy: -156.066908 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -547.615143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.615143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.214881 (E_RNA) where: Base-Base interactions energy: -401.012 where: short stacking energy: -145.241 Base-Backbone interact. energy: -0.657 local terms energy: -146.546004 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -42.678 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: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -563.065776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.065776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.760239 (E_RNA) where: Base-Base interactions energy: -422.789 where: short stacking energy: -160.359 Base-Backbone interact. energy: -1.014 local terms energy: -139.957159 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -524.030194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.030194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.644755 (E_RNA) where: Base-Base interactions energy: -391.059 where: short stacking energy: -137.401 Base-Backbone interact. energy: 0.284 local terms energy: -133.868885 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -36.441 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: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -493.313993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.313993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.313993 (E_RNA) where: Base-Base interactions energy: -360.094 where: short stacking energy: -134.827 Base-Backbone interact. energy: -0.448 local terms energy: -142.772493 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: 10.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -466.032567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.032567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.637872 (E_RNA) where: Base-Base interactions energy: -351.600 where: short stacking energy: -131.179 Base-Backbone interact. energy: -0.485 local terms energy: -121.552315 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 7.605 (S_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: 42 Temperature: 1.300000 Total energy: -458.850623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.850623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.312467 (E_RNA) where: Base-Base interactions energy: -340.154 where: short stacking energy: -126.901 Base-Backbone interact. energy: 0.098 local terms energy: -125.256034 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -486.379688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.379688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.822867 (E_RNA) where: Base-Base interactions energy: -377.101 where: short stacking energy: -145.359 Base-Backbone interact. energy: 0.387 local terms energy: -114.056380 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -3.710 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -585.360415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.360415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.530726 (E_RNA) where: Base-Base interactions energy: -424.262 where: short stacking energy: -160.816 Base-Backbone interact. energy: -0.438 local terms energy: -160.831183 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -46.164 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: 43 Temperature: 0.950000 Total energy: -573.725032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.725032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.727274 (E_RNA) where: Base-Base interactions energy: -425.688 where: short stacking energy: -162.252 Base-Backbone interact. energy: 2.980 local terms energy: -152.019263 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -41.266 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: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -597.816939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.816939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.049718 (E_RNA) where: Base-Base interactions energy: -442.214 where: short stacking energy: -169.706 Base-Backbone interact. energy: -0.001 local terms energy: -155.834820 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -50.080 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: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -562.088426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.088426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.376493 (E_RNA) where: Base-Base interactions energy: -418.016 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.571 local terms energy: -144.795805 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -546.455370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.455370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.012777 (E_RNA) where: Base-Base interactions energy: -398.748 where: short stacking energy: -148.559 Base-Backbone interact. energy: -0.462 local terms energy: -147.802563 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -39.717 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: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -535.847220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.847220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.459303 (E_RNA) where: Base-Base interactions energy: -399.769 where: short stacking energy: -143.039 Base-Backbone interact. energy: -0.596 local terms energy: -138.094582 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -502.148955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.148955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.699006 (E_RNA) where: Base-Base interactions energy: -377.745 where: short stacking energy: -146.337 Base-Backbone interact. energy: -0.193 local terms energy: -132.761881 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 8.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -467.087699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.087699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.740828 (E_RNA) where: Base-Base interactions energy: -343.004 where: short stacking energy: -127.840 Base-Backbone interact. energy: -1.337 local terms energy: -127.399849 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -437.119067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.119067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.105037 (E_RNA) where: Base-Base interactions energy: -319.596 where: short stacking energy: -117.714 Base-Backbone interact. energy: -1.170 local terms energy: -124.338790 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -29.744 Dist. restrs. and SS energy: 7.986 (S_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: 43 Temperature: 1.350000 Total energy: -464.395388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.395388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.066493 (E_RNA) where: Base-Base interactions energy: -352.024 where: short stacking energy: -129.129 Base-Backbone interact. energy: 2.668 local terms energy: -118.694787 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -589.731003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.731003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.162437 (E_RNA) where: Base-Base interactions energy: -434.574 where: short stacking energy: -167.295 Base-Backbone interact. energy: -0.657 local terms energy: -154.930832 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -575.395327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.395327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.611971 (E_RNA) where: Base-Base interactions energy: -425.113 where: short stacking energy: -162.021 Base-Backbone interact. energy: 0.100 local terms energy: -150.598580 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -606.980321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.980321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.612874 (E_RNA) where: Base-Base interactions energy: -437.977 where: short stacking energy: -170.859 Base-Backbone interact. energy: -0.568 local terms energy: -169.068445 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -48.558 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: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -566.208089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.208089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.599543 (E_RNA) where: Base-Base interactions energy: -418.243 where: short stacking energy: -153.599 Base-Backbone interact. energy: -0.691 local terms energy: -149.011422 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -545.251553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.251553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.810306 (E_RNA) where: Base-Base interactions energy: -408.779 where: short stacking energy: -146.444 Base-Backbone interact. energy: 1.867 local terms energy: -138.898716 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -542.477727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.477727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.731559 (E_RNA) where: Base-Base interactions energy: -407.876 where: short stacking energy: -150.015 Base-Backbone interact. energy: -0.416 local terms energy: -135.439812 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 1.254 (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: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -502.317080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.317080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.930578 (E_RNA) where: Base-Base interactions energy: -382.978 where: short stacking energy: -140.523 Base-Backbone interact. energy: -0.438 local terms energy: -125.514163 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 6.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -491.118590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.118590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.220894 (E_RNA) where: Base-Base interactions energy: -368.893 where: short stacking energy: -145.959 Base-Backbone interact. energy: -0.683 local terms energy: -132.645420 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: 11.102 (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: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -486.147511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.147511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.713079 (E_RNA) where: Base-Base interactions energy: -365.035 where: short stacking energy: -134.023 Base-Backbone interact. energy: -0.401 local terms energy: -127.979476 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -435.099561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.099561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.263012 (E_RNA) where: Base-Base interactions energy: -320.550 where: short stacking energy: -117.980 Base-Backbone interact. energy: -1.068 local terms energy: -117.644799 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -29.806 Dist. restrs. and SS energy: 4.163 (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: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -592.003855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.003855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.195610 (E_RNA) where: Base-Base interactions energy: -433.604 where: short stacking energy: -165.680 Base-Backbone interact. energy: -0.762 local terms energy: -157.829270 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -42.610 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: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -609.392343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.392343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.893018 (E_RNA) where: Base-Base interactions energy: -441.548 where: short stacking energy: -169.937 Base-Backbone interact. energy: -0.017 local terms energy: -168.327621 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -52.094 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: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -570.674125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.674125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.066972 (E_RNA) where: Base-Base interactions energy: -431.019 where: short stacking energy: -159.459 Base-Backbone interact. energy: 0.254 local terms energy: -140.302407 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -42.361 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -540.327415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.327415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.169744 (E_RNA) where: Base-Base interactions energy: -394.194 where: short stacking energy: -147.588 Base-Backbone interact. energy: -2.065 local terms energy: -145.910824 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 1.842 (S_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: 45 Temperature: 1.100000 Total energy: -566.821112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.821112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.113694 (E_RNA) where: Base-Base interactions energy: -424.680 where: short stacking energy: -160.304 Base-Backbone interact. energy: -1.171 local terms energy: -142.078640 where: bonds (distance) C4'-P energy: -9.524 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -538.942579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.942579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.659376 (E_RNA) where: Base-Base interactions energy: -405.974 where: short stacking energy: -151.634 Base-Backbone interact. energy: -1.201 local terms energy: -132.483932 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -37.053 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: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -492.617275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.617275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.615665 (E_RNA) where: Base-Base interactions energy: -374.414 where: short stacking energy: -134.140 Base-Backbone interact. energy: -1.479 local terms energy: -120.722437 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -500.136350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.136350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.648795 (E_RNA) where: Base-Base interactions energy: -370.315 where: short stacking energy: -135.917 Base-Backbone interact. energy: -0.423 local terms energy: -132.911459 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -476.807148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.807148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.329688 (E_RNA) where: Base-Base interactions energy: -359.413 where: short stacking energy: -138.372 Base-Backbone interact. energy: -0.920 local terms energy: -123.009672 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -32.797 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.013 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -427.888484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.888484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.885095 (E_RNA) where: Base-Base interactions energy: -320.096 where: short stacking energy: -111.895 Base-Backbone interact. energy: 2.880 local terms energy: -114.669481 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -31.316 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -614.904804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.904804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.136853 (E_RNA) where: Base-Base interactions energy: -449.245 where: short stacking energy: -174.543 Base-Backbone interact. energy: -0.041 local terms energy: -165.850087 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -592.673867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.673867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.015642 (E_RNA) where: Base-Base interactions energy: -439.338 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.654 local terms energy: -153.023796 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -44.429 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: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -575.327632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.327632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.206750 (E_RNA) where: Base-Base interactions energy: -420.427 where: short stacking energy: -158.251 Base-Backbone interact. energy: 0.123 local terms energy: -155.902795 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -31.302 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -546.440230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.440230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.420544 (E_RNA) where: Base-Base interactions energy: -420.674 where: short stacking energy: -155.476 Base-Backbone interact. energy: 0.632 local terms energy: -128.378080 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -538.667337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.667337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.488119 (E_RNA) where: Base-Base interactions energy: -399.041 where: short stacking energy: -152.775 Base-Backbone interact. energy: 5.932 local terms energy: -146.379542 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -553.746628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.746628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.018763 (E_RNA) where: Base-Base interactions energy: -418.288 where: short stacking energy: -154.976 Base-Backbone interact. energy: -0.613 local terms energy: -135.117747 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -42.550 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: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -499.772402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.772402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.688586 (E_RNA) where: Base-Base interactions energy: -369.775 where: short stacking energy: -140.671 Base-Backbone interact. energy: -0.527 local terms energy: -134.386448 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: 4.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -461.953075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.953075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.407363 (E_RNA) where: Base-Base interactions energy: -342.971 where: short stacking energy: -130.975 Base-Backbone interact. energy: -0.517 local terms energy: -125.918680 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 7.454 (S_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: 46 Temperature: 1.300000 Total energy: -441.221895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.221895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.569754 (E_RNA) where: Base-Base interactions energy: -334.374 where: short stacking energy: -113.609 Base-Backbone interact. energy: -0.499 local terms energy: -113.696875 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -28.417 Dist. restrs. and SS energy: 7.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -480.400534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.400534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.593371 (E_RNA) where: Base-Base interactions energy: -367.699 where: short stacking energy: -130.358 Base-Backbone interact. energy: -0.466 local terms energy: -116.248788 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -614.481443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.481443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.773090 (E_RNA) where: Base-Base interactions energy: -453.503 where: short stacking energy: -174.822 Base-Backbone interact. energy: -0.362 local terms energy: -160.907767 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -578.947211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.947211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.328641 (E_RNA) where: Base-Base interactions energy: -419.302 where: short stacking energy: -159.832 Base-Backbone interact. energy: -0.094 local terms energy: -159.932921 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -579.137611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.137611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.358198 (E_RNA) where: Base-Base interactions energy: -418.751 where: short stacking energy: -160.275 Base-Backbone interact. energy: -0.157 local terms energy: -160.676034 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -44.448 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -544.718127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.718127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.255033 (E_RNA) where: Base-Base interactions energy: -398.113 where: short stacking energy: -142.324 Base-Backbone interact. energy: -0.755 local terms energy: -146.387063 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -37.010 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: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -536.054432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.054432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.286772 (E_RNA) where: Base-Base interactions energy: -397.302 where: short stacking energy: -145.150 Base-Backbone interact. energy: -0.079 local terms energy: -141.905800 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -526.381561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.381561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.159193 (E_RNA) where: Base-Base interactions energy: -381.993 where: short stacking energy: -148.722 Base-Backbone interact. energy: -0.393 local terms energy: -148.773452 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 4.778 (S_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: 47 Temperature: 1.200000 Total energy: -551.442708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.442708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.352719 (E_RNA) where: Base-Base interactions energy: -405.814 where: short stacking energy: -150.954 Base-Backbone interact. energy: -0.463 local terms energy: -146.076064 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -479.562172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.562172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.809172 (E_RNA) where: Base-Base interactions energy: -363.901 where: short stacking energy: -136.554 Base-Backbone interact. energy: 1.778 local terms energy: -124.686857 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 7.247 (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: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -425.973699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.973699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.330719 (E_RNA) where: Base-Base interactions energy: -325.783 where: short stacking energy: -120.090 Base-Backbone interact. energy: 0.157 local terms energy: -113.705005 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 13.357 (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: 47 Temperature: 1.350000 Total energy: -483.677864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.677864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.086582 (E_RNA) where: Base-Base interactions energy: -362.074 where: short stacking energy: -139.903 Base-Backbone interact. energy: -1.048 local terms energy: -125.964251 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 5.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -610.633272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.633272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.000719 (E_RNA) where: Base-Base interactions energy: -445.209 where: short stacking energy: -171.174 Base-Backbone interact. energy: -0.330 local terms energy: -165.461496 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -50.810 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: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -570.121975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.121975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.220751 (E_RNA) where: Base-Base interactions energy: -419.117 where: short stacking energy: -155.566 Base-Backbone interact. energy: -0.027 local terms energy: -152.077067 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -43.015 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -577.907940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.907940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.027046 (E_RNA) where: Base-Base interactions energy: -427.213 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.924 local terms energy: -149.890621 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -44.904 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: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -537.362199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.362199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.026865 (E_RNA) where: Base-Base interactions energy: -405.579 where: short stacking energy: -155.479 Base-Backbone interact. energy: 1.463 local terms energy: -136.910475 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -507.798439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.798439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.524063 (E_RNA) where: Base-Base interactions energy: -375.707 where: short stacking energy: -137.109 Base-Backbone interact. energy: -0.502 local terms energy: -135.315493 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -526.398744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.398744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.477679 (E_RNA) where: Base-Base interactions energy: -394.627 where: short stacking energy: -140.316 Base-Backbone interact. energy: -0.401 local terms energy: -132.449855 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -534.769446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.769446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.593301 (E_RNA) where: Base-Base interactions energy: -396.947 where: short stacking energy: -153.079 Base-Backbone interact. energy: -0.511 local terms energy: -138.266811 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -44.747 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -482.558193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.558193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.389101 (E_RNA) where: Base-Base interactions energy: -352.908 where: short stacking energy: -130.011 Base-Backbone interact. energy: 0.550 local terms energy: -137.031217 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 6.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -507.513191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.513191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.244623 (E_RNA) where: Base-Base interactions energy: -377.111 where: short stacking energy: -143.248 Base-Backbone interact. energy: -0.529 local terms energy: -134.604618 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -40.916 Dist. restrs. and SS energy: 4.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -421.734909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.734909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.654274 (E_RNA) where: Base-Base interactions energy: -319.145 where: short stacking energy: -117.185 Base-Backbone interact. energy: -0.449 local terms energy: -113.060187 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -28.061 Dist. restrs. and SS energy: 10.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -612.042294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.042294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.371525 (E_RNA) where: Base-Base interactions energy: -456.420 where: short stacking energy: -179.547 Base-Backbone interact. energy: -0.041 local terms energy: -155.972433 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.329 (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: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -590.040941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.040941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.291761 (E_RNA) where: Base-Base interactions energy: -430.610 where: short stacking energy: -162.145 Base-Backbone interact. energy: -1.398 local terms energy: -158.509332 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -561.390909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.390909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.881165 (E_RNA) where: Base-Base interactions energy: -408.266 where: short stacking energy: -154.462 Base-Backbone interact. energy: -0.016 local terms energy: -154.599225 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -520.163022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.163022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.471340 (E_RNA) where: Base-Base interactions energy: -380.346 where: short stacking energy: -149.949 Base-Backbone interact. energy: -0.755 local terms energy: -149.370620 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 10.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -545.176328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.176328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.327553 (E_RNA) where: Base-Base interactions energy: -409.653 where: short stacking energy: -154.322 Base-Backbone interact. energy: 1.729 local terms energy: -138.978350 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -43.477 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -552.089539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.089539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.433474 (E_RNA) where: Base-Base interactions energy: -412.692 where: short stacking energy: -152.619 Base-Backbone interact. energy: -0.307 local terms energy: -139.774456 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -519.816749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.816749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.064155 (E_RNA) where: Base-Base interactions energy: -373.197 where: short stacking energy: -137.368 Base-Backbone interact. energy: -0.431 local terms energy: -149.435927 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -38.629 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -520.943147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.943147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.400060 (E_RNA) where: Base-Base interactions energy: -396.645 where: short stacking energy: -151.500 Base-Backbone interact. energy: -0.861 local terms energy: -124.893541 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -487.532899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.532899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.268094 (E_RNA) where: Base-Base interactions energy: -361.151 where: short stacking energy: -143.778 Base-Backbone interact. energy: -1.668 local terms energy: -132.448709 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -39.625 Dist. restrs. and SS energy: 7.735 (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: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -392.134936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.134936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.297746 (E_RNA) where: Base-Base interactions energy: -288.145 where: short stacking energy: -109.641 Base-Backbone interact. energy: -0.401 local terms energy: -116.751685 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -24.837 Dist. restrs. and SS energy: 13.163 (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: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -599.613679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.613679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.842705 (E_RNA) where: Base-Base interactions energy: -432.038 where: short stacking energy: -162.967 Base-Backbone interact. energy: -0.765 local terms energy: -167.323891 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -608.735663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.735663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.996602 (E_RNA) where: Base-Base interactions energy: -444.542 where: short stacking energy: -175.258 Base-Backbone interact. energy: -0.000 local terms energy: -164.454348 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -50.372 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: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -564.858420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.858420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.210306 (E_RNA) where: Base-Base interactions energy: -418.065 where: short stacking energy: -153.386 Base-Backbone interact. energy: -0.037 local terms energy: -148.107908 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -521.398714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.398714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.996369 (E_RNA) where: Base-Base interactions energy: -387.744 where: short stacking energy: -140.851 Base-Backbone interact. energy: 5.651 local terms energy: -142.904276 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -549.444346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.444346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.761680 (E_RNA) where: Base-Base interactions energy: -412.940 where: short stacking energy: -153.091 Base-Backbone interact. energy: -0.275 local terms energy: -136.546952 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -44.428 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: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -528.445023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.445023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.437788 (E_RNA) where: Base-Base interactions energy: -390.343 where: short stacking energy: -143.243 Base-Backbone interact. energy: 0.168 local terms energy: -141.262230 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -514.131787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.131787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.626631 (E_RNA) where: Base-Base interactions energy: -385.650 where: short stacking energy: -145.240 Base-Backbone interact. energy: -1.042 local terms energy: -132.934239 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 5.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -529.180337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.180337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.725328 (E_RNA) where: Base-Base interactions energy: -395.678 where: short stacking energy: -149.561 Base-Backbone interact. energy: -0.349 local terms energy: -135.699153 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -42.559 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -449.526283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.526283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.688383 (E_RNA) where: Base-Base interactions energy: -337.493 where: short stacking energy: -119.898 Base-Backbone interact. energy: -0.940 local terms energy: -119.256225 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 8.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -409.339172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.339172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.179301 (E_RNA) where: Base-Base interactions energy: -312.218 where: short stacking energy: -120.767 Base-Backbone interact. energy: 1.566 local terms energy: -107.527646 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -28.418 Dist. restrs. and SS energy: 8.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -599.762748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.762748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.044637 (E_RNA) where: Base-Base interactions energy: -441.605 where: short stacking energy: -167.175 Base-Backbone interact. energy: -1.099 local terms energy: -157.891753 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -607.937254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.937254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.392210 (E_RNA) where: Base-Base interactions energy: -442.841 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.000 local terms energy: -165.550555 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -567.264212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.264212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.606051 (E_RNA) where: Base-Base interactions energy: -413.705 where: short stacking energy: -156.904 Base-Backbone interact. energy: 0.035 local terms energy: -154.936366 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -43.293 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -581.471657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.471657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.778416 (E_RNA) where: Base-Base interactions energy: -430.375 where: short stacking energy: -159.573 Base-Backbone interact. energy: -0.652 local terms energy: -151.080459 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -42.498 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -528.852483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.852483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.186183 (E_RNA) where: Base-Base interactions energy: -389.885 where: short stacking energy: -146.775 Base-Backbone interact. energy: -0.473 local terms energy: -142.827782 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: 4.334 (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: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -519.998160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.998160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.748181 (E_RNA) where: Base-Base interactions energy: -385.108 where: short stacking energy: -144.280 Base-Backbone interact. energy: 0.335 local terms energy: -137.975220 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -534.809809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.809809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.703999 (E_RNA) where: Base-Base interactions energy: -395.943 where: short stacking energy: -148.035 Base-Backbone interact. energy: -0.654 local terms energy: -140.106965 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: 1.894 (S_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: -493.913299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.913299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.506279 (E_RNA) where: Base-Base interactions energy: -364.079 where: short stacking energy: -139.250 Base-Backbone interact. energy: 0.502 local terms energy: -133.493050 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -456.529838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.529838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.471049 (E_RNA) where: Base-Base interactions energy: -355.183 where: short stacking energy: -129.196 Base-Backbone interact. energy: -0.229 local terms energy: -107.059419 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 5.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -407.468537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.468537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.629468 (E_RNA) where: Base-Base interactions energy: -316.049 where: short stacking energy: -117.213 Base-Backbone interact. energy: -0.625 local terms energy: -99.955880 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -9.488 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -28.464 Dist. restrs. and SS energy: 9.161 (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: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -611.927595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.927595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.173571 (E_RNA) where: Base-Base interactions energy: -452.506 where: short stacking energy: -178.417 Base-Backbone interact. energy: -0.000 local terms energy: -159.666870 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -588.067619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.067619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.677156 (E_RNA) where: Base-Base interactions energy: -430.661 where: short stacking energy: -161.944 Base-Backbone interact. energy: -1.136 local terms energy: -156.879980 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -45.435 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: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -573.663046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.663046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.030289 (E_RNA) where: Base-Base interactions energy: -426.472 where: short stacking energy: -156.606 Base-Backbone interact. energy: 0.346 local terms energy: -147.903828 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -552.697371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.697371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.850867 (E_RNA) where: Base-Base interactions energy: -416.121 where: short stacking energy: -150.930 Base-Backbone interact. energy: -0.437 local terms energy: -136.292835 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -43.223 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: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -552.511997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.511997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.844446 (E_RNA) where: Base-Base interactions energy: -418.736 where: short stacking energy: -158.164 Base-Backbone interact. energy: -0.931 local terms energy: -133.177343 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -41.878 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: 52 Temperature: 1.150000 Total energy: -517.155635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.155635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.537985 (E_RNA) where: Base-Base interactions energy: -382.318 where: short stacking energy: -144.482 Base-Backbone interact. energy: -0.240 local terms energy: -140.979632 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 6.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -520.576537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.576537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.115550 (E_RNA) where: Base-Base interactions energy: -391.173 where: short stacking energy: -144.083 Base-Backbone interact. energy: -0.272 local terms energy: -129.670566 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -514.026366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.026366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.315044 (E_RNA) where: Base-Base interactions energy: -384.316 where: short stacking energy: -142.294 Base-Backbone interact. energy: -0.135 local terms energy: -132.581180 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -11.559 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -408.870504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.870504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.120945 (E_RNA) where: Base-Base interactions energy: -297.620 where: short stacking energy: -116.698 Base-Backbone interact. energy: -1.076 local terms energy: -118.425018 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: 8.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -467.803495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.803495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.544196 (E_RNA) where: Base-Base interactions energy: -355.990 where: short stacking energy: -130.874 Base-Backbone interact. energy: -0.871 local terms energy: -114.683257 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -36.731 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: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -620.982652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.982652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.184198 (E_RNA) where: Base-Base interactions energy: -456.081 where: short stacking energy: -178.506 Base-Backbone interact. energy: -0.122 local terms energy: -165.191443 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -576.205318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.205318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.566556 (E_RNA) where: Base-Base interactions energy: -428.722 where: short stacking energy: -164.920 Base-Backbone interact. energy: 1.010 local terms energy: -148.854533 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -43.589 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -586.906986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.906986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.317139 (E_RNA) where: Base-Base interactions energy: -431.863 where: short stacking energy: -166.101 Base-Backbone interact. energy: -0.766 local terms energy: -154.688463 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -551.741237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.741237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.103545 (E_RNA) where: Base-Base interactions energy: -405.143 where: short stacking energy: -151.636 Base-Backbone interact. energy: -0.436 local terms energy: -146.525091 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -45.856 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: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -537.501699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.501699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.927107 (E_RNA) where: Base-Base interactions energy: -403.093 where: short stacking energy: -150.124 Base-Backbone interact. energy: -0.945 local terms energy: -133.889764 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -37.374 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: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -526.409716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.409716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.748914 (E_RNA) where: Base-Base interactions energy: -396.214 where: short stacking energy: -148.728 Base-Backbone interact. energy: -0.857 local terms energy: -130.678417 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -35.702 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: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -500.755471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.755471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.946810 (E_RNA) where: Base-Base interactions energy: -363.893 where: short stacking energy: -143.798 Base-Backbone interact. energy: -0.252 local terms energy: -142.801939 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -43.177 Dist. restrs. and SS energy: 6.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -510.659825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.659825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.097106 (E_RNA) where: Base-Base interactions energy: -382.956 where: short stacking energy: -144.427 Base-Backbone interact. energy: -0.962 local terms energy: -133.357720 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: 5.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -436.456329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.456329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.711539 (E_RNA) where: Base-Base interactions energy: -324.649 where: short stacking energy: -121.075 Base-Backbone interact. energy: 1.012 local terms energy: -119.074913 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -27.168 Dist. restrs. and SS energy: 6.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -444.344020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.344020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.684432 (E_RNA) where: Base-Base interactions energy: -335.351 where: short stacking energy: -130.856 Base-Backbone interact. energy: 1.152 local terms energy: -122.485701 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -32.614 Dist. restrs. and SS energy: 12.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -615.929502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.929502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.078428 (E_RNA) where: Base-Base interactions energy: -448.588 where: short stacking energy: -174.270 Base-Backbone interact. energy: -0.000 local terms energy: -167.490100 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -578.573448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.573448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.214134 (E_RNA) where: Base-Base interactions energy: -412.417 where: short stacking energy: -156.225 Base-Backbone interact. energy: -0.025 local terms energy: -166.772114 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -45.669 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: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -572.466481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.466481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.870992 (E_RNA) where: Base-Base interactions energy: -421.225 where: short stacking energy: -166.244 Base-Backbone interact. energy: -1.159 local terms energy: -151.411532 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -562.579702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.579702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.594859 (E_RNA) where: Base-Base interactions energy: -415.736 where: short stacking energy: -151.808 Base-Backbone interact. energy: -0.327 local terms energy: -147.592406 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -546.082288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.082288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.545857 (E_RNA) where: Base-Base interactions energy: -405.681 where: short stacking energy: -150.444 Base-Backbone interact. energy: 0.176 local terms energy: -141.040949 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -41.369 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: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -538.192789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.192789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.455017 (E_RNA) where: Base-Base interactions energy: -395.628 where: short stacking energy: -145.079 Base-Backbone interact. energy: -0.022 local terms energy: -143.805827 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -517.529862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.529862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.203129 (E_RNA) where: Base-Base interactions energy: -380.052 where: short stacking energy: -138.330 Base-Backbone interact. energy: -0.281 local terms energy: -139.149886 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -482.014212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.014212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.370170 (E_RNA) where: Base-Base interactions energy: -361.009 where: short stacking energy: -145.232 Base-Backbone interact. energy: 0.351 local terms energy: -129.046170 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 6.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -447.544548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.544548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.819198 (E_RNA) where: Base-Base interactions energy: -341.069 where: short stacking energy: -123.051 Base-Backbone interact. energy: -0.981 local terms energy: -111.768360 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -31.814 Dist. restrs. and SS energy: 6.275 (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: 54 Temperature: 1.350000 Total energy: -401.535051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.535051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.478842 (E_RNA) where: Base-Base interactions energy: -313.154 where: short stacking energy: -118.974 Base-Backbone interact. energy: 10.830 local terms energy: -110.154150 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -30.767 Dist. restrs. and SS energy: 10.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -612.018100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.018100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.194408 (E_RNA) where: Base-Base interactions energy: -450.363 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.156 local terms energy: -161.675303 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -50.078 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: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -582.593613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.593613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.806889 (E_RNA) where: Base-Base interactions energy: -433.238 where: short stacking energy: -162.909 Base-Backbone interact. energy: -0.173 local terms energy: -149.919289 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -566.789314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.789314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.524526 (E_RNA) where: Base-Base interactions energy: -426.223 where: short stacking energy: -160.235 Base-Backbone interact. energy: 3.708 local terms energy: -146.042853 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -550.562821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.562821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.852236 (E_RNA) where: Base-Base interactions energy: -416.485 where: short stacking energy: -160.957 Base-Backbone interact. energy: 1.815 local terms energy: -137.992961 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -41.112 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -559.222195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.222195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.617077 (E_RNA) where: Base-Base interactions energy: -413.059 where: short stacking energy: -153.720 Base-Backbone interact. energy: 0.549 local terms energy: -147.107027 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -542.750963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.750963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.736069 (E_RNA) where: Base-Base interactions energy: -411.403 where: short stacking energy: -151.006 Base-Backbone interact. energy: -0.543 local terms energy: -132.192650 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -533.375564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.375564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.639191 (E_RNA) where: Base-Base interactions energy: -405.147 where: short stacking energy: -144.448 Base-Backbone interact. energy: -0.876 local terms energy: -127.616257 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -487.283043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.283043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.236543 (E_RNA) where: Base-Base interactions energy: -362.224 where: short stacking energy: -132.578 Base-Backbone interact. energy: 0.362 local terms energy: -132.374173 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 6.953 (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: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -454.690698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.690698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.479415 (E_RNA) where: Base-Base interactions energy: -346.031 where: short stacking energy: -131.978 Base-Backbone interact. energy: -0.691 local terms energy: -117.758012 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -31.627 Dist. restrs. and SS energy: 9.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -407.845253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.845253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.765091 (E_RNA) where: Base-Base interactions energy: -307.206 where: short stacking energy: -112.556 Base-Backbone interact. energy: -0.432 local terms energy: -106.127568 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -25.812 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: 56 Temperature: 0.900000 Total energy: -588.310539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.310539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.537915 (E_RNA) where: Base-Base interactions energy: -430.728 where: short stacking energy: -158.521 Base-Backbone interact. energy: -0.514 local terms energy: -157.295319 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -43.245 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -611.826336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.826336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.208629 (E_RNA) where: Base-Base interactions energy: -442.524 where: short stacking energy: -171.058 Base-Backbone interact. energy: -0.748 local terms energy: -168.937252 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -566.318267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.318267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.649878 (E_RNA) where: Base-Base interactions energy: -416.402 where: short stacking energy: -155.876 Base-Backbone interact. energy: 0.372 local terms energy: -151.015565 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -556.975386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.975386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.402933 (E_RNA) where: Base-Base interactions energy: -418.442 where: short stacking energy: -156.565 Base-Backbone interact. energy: -0.009 local terms energy: -138.951904 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -39.513 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: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -541.998617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.998617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.311382 (E_RNA) where: Base-Base interactions energy: -405.236 where: short stacking energy: -152.926 Base-Backbone interact. energy: -0.418 local terms energy: -139.657480 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -40.176 Dist. restrs. and SS energy: 3.313 (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: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -545.895540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.895540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.226644 (E_RNA) where: Base-Base interactions energy: -413.760 where: short stacking energy: -155.074 Base-Backbone interact. energy: -0.003 local terms energy: -132.464089 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -43.880 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -522.872019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.872019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.017943 (E_RNA) where: Base-Base interactions energy: -387.155 where: short stacking energy: -142.157 Base-Backbone interact. energy: -0.513 local terms energy: -136.350813 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -483.429027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.429027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.970291 (E_RNA) where: Base-Base interactions energy: -356.779 where: short stacking energy: -134.566 Base-Backbone interact. energy: 0.205 local terms energy: -134.396661 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 7.541 (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: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -414.252945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.252945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.809455 (E_RNA) where: Base-Base interactions energy: -309.459 where: short stacking energy: -105.718 Base-Backbone interact. energy: 0.856 local terms energy: -111.206554 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -33.643 Dist. restrs. and SS energy: 5.557 (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: 56 Temperature: 1.350000 Total energy: -442.330347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.330347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.387426 (E_RNA) where: Base-Base interactions energy: -327.574 where: short stacking energy: -122.959 Base-Backbone interact. energy: -1.360 local terms energy: -122.453255 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 9.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -593.304030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.304030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.427377 (E_RNA) where: Base-Base interactions energy: -429.320 where: short stacking energy: -162.121 Base-Backbone interact. energy: -0.833 local terms energy: -163.274680 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -46.574 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: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -574.534920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.534920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.854593 (E_RNA) where: Base-Base interactions energy: -420.512 where: short stacking energy: -159.028 Base-Backbone interact. energy: -0.932 local terms energy: -153.438658 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -603.069438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.069438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.330184 (E_RNA) where: Base-Base interactions energy: -444.119 where: short stacking energy: -166.931 Base-Backbone interact. energy: -0.000 local terms energy: -159.210711 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -543.478397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.478397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.995299 (E_RNA) where: Base-Base interactions energy: -409.241 where: short stacking energy: -147.010 Base-Backbone interact. energy: -0.100 local terms energy: -135.404244 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -540.586879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.586879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.108608 (E_RNA) where: Base-Base interactions energy: -406.673 where: short stacking energy: -153.898 Base-Backbone interact. energy: -0.785 local terms energy: -133.651124 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -541.718241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.718241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.326612 (E_RNA) where: Base-Base interactions energy: -385.333 where: short stacking energy: -140.753 Base-Backbone interact. energy: -0.690 local terms energy: -156.303147 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -39.447 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -548.011403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.011403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.162025 (E_RNA) where: Base-Base interactions energy: -405.445 where: short stacking energy: -153.383 Base-Backbone interact. energy: -0.043 local terms energy: -142.674290 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -45.477 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: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -499.104214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.104214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.443307 (E_RNA) where: Base-Base interactions energy: -373.694 where: short stacking energy: -135.655 Base-Backbone interact. energy: -0.333 local terms energy: -134.416468 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: 9.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -430.314919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.314919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.585200 (E_RNA) where: Base-Base interactions energy: -322.704 where: short stacking energy: -116.985 Base-Backbone interact. energy: 2.387 local terms energy: -122.268704 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 12.270 (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: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -411.980919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.980919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.375746 (E_RNA) where: Base-Base interactions energy: -314.649 where: short stacking energy: -111.542 Base-Backbone interact. energy: -0.314 local terms energy: -104.412383 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -30.528 Dist. restrs. and SS energy: 7.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -595.372541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.372541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.603148 (E_RNA) where: Base-Base interactions energy: -435.741 where: short stacking energy: -164.727 Base-Backbone interact. energy: -1.110 local terms energy: -158.751989 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -579.747680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.747680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.816564 (E_RNA) where: Base-Base interactions energy: -425.464 where: short stacking energy: -157.755 Base-Backbone interact. energy: -0.726 local terms energy: -153.625945 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -604.361985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.361985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.911789 (E_RNA) where: Base-Base interactions energy: -448.209 where: short stacking energy: -171.467 Base-Backbone interact. energy: -0.123 local terms energy: -156.579868 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -49.772 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: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -551.782143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.782143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.127407 (E_RNA) where: Base-Base interactions energy: -408.745 where: short stacking energy: -148.425 Base-Backbone interact. energy: -0.248 local terms energy: -144.134707 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 1.345 (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: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -555.719599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.719599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.162886 (E_RNA) where: Base-Base interactions energy: -420.972 where: short stacking energy: -160.746 Base-Backbone interact. energy: 0.706 local terms energy: -137.276516 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -42.051 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -533.512852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.512852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.859338 (E_RNA) where: Base-Base interactions energy: -392.858 where: short stacking energy: -140.747 Base-Backbone interact. energy: -0.009 local terms energy: -140.992918 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -36.773 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: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -540.668989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.668989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.116073 (E_RNA) where: Base-Base interactions energy: -406.705 where: short stacking energy: -150.518 Base-Backbone interact. energy: 1.285 local terms energy: -135.696355 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -42.897 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: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -489.595205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.595205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.054222 (E_RNA) where: Base-Base interactions energy: -378.919 where: short stacking energy: -143.555 Base-Backbone interact. energy: -0.262 local terms energy: -119.778299 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -40.061 Dist. restrs. and SS energy: 8.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -442.649258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.649258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.533492 (E_RNA) where: Base-Base interactions energy: -327.376 where: short stacking energy: -119.978 Base-Backbone interact. energy: -0.531 local terms energy: -121.626820 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -28.792 Dist. restrs. and SS energy: 6.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -402.712405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.712405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.774487 (E_RNA) where: Base-Base interactions energy: -307.843 where: short stacking energy: -118.015 Base-Backbone interact. energy: 2.604 local terms energy: -110.535516 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -30.054 Dist. restrs. and SS energy: 13.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -595.273319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.273319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.410652 (E_RNA) where: Base-Base interactions energy: -442.805 where: short stacking energy: -165.629 Base-Backbone interact. energy: -0.261 local terms energy: -152.344231 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -47.444 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: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -612.576674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.576674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.759837 (E_RNA) where: Base-Base interactions energy: -452.629 where: short stacking energy: -172.048 Base-Backbone interact. energy: -0.000 local terms energy: -160.130111 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -572.379972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.379972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.626959 (E_RNA) where: Base-Base interactions energy: -424.578 where: short stacking energy: -163.368 Base-Backbone interact. energy: 0.350 local terms energy: -148.399053 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -34.576 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -41.030 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: 59 Temperature: 1.050000 Total energy: -547.351588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.351588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.056337 (E_RNA) where: Base-Base interactions energy: -405.196 where: short stacking energy: -154.281 Base-Backbone interact. energy: -0.107 local terms energy: -142.752836 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -39.889 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: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -547.049818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.049818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.541722 (E_RNA) where: Base-Base interactions energy: -407.325 where: short stacking energy: -148.703 Base-Backbone interact. energy: -0.174 local terms energy: -140.042439 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -39.093 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: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -558.603225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.603225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.026216 (E_RNA) where: Base-Base interactions energy: -422.329 where: short stacking energy: -159.570 Base-Backbone interact. energy: -0.120 local terms energy: -136.577922 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -45.251 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: 59 Temperature: 1.200000 Total energy: -517.762767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.762767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.641264 (E_RNA) where: Base-Base interactions energy: -389.609 where: short stacking energy: -146.989 Base-Backbone interact. energy: 0.533 local terms energy: -130.565854 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -477.152291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.152291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.193791 (E_RNA) where: Base-Base interactions energy: -356.445 where: short stacking energy: -130.546 Base-Backbone interact. energy: -0.337 local terms energy: -128.214957 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 7.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -464.182599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.182599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.665843 (E_RNA) where: Base-Base interactions energy: -339.107 where: short stacking energy: -128.011 Base-Backbone interact. energy: -0.414 local terms energy: -132.144656 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 7.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -409.323048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.323048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.069560 (E_RNA) where: Base-Base interactions energy: -314.876 where: short stacking energy: -113.956 Base-Backbone interact. energy: 3.340 local terms energy: -114.533972 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -34.556 Dist. restrs. and SS energy: 16.747 (S_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: 60 Temperature: 0.900000 Total energy: -614.042472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.042472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.119385 (E_RNA) where: Base-Base interactions energy: -447.872 where: short stacking energy: -170.915 Base-Backbone interact. energy: -0.044 local terms energy: -166.203700 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -597.242165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.242165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.685932 (E_RNA) where: Base-Base interactions energy: -441.869 where: short stacking energy: -163.620 Base-Backbone interact. energy: -0.601 local terms energy: -155.216607 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -563.856934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.856934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.466778 (E_RNA) where: Base-Base interactions energy: -419.288 where: short stacking energy: -162.021 Base-Backbone interact. energy: -1.197 local terms energy: -143.981584 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -42.950 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: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -547.781682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.781682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.614847 (E_RNA) where: Base-Base interactions energy: -423.715 where: short stacking energy: -156.763 Base-Backbone interact. energy: 2.219 local terms energy: -127.119722 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -38.059 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: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -556.441622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.441622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.733483 (E_RNA) where: Base-Base interactions energy: -413.585 where: short stacking energy: -159.003 Base-Backbone interact. energy: -0.996 local terms energy: -142.153035 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -44.262 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -540.110114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.110114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.245220 (E_RNA) where: Base-Base interactions energy: -403.156 where: short stacking energy: -151.870 Base-Backbone interact. energy: -0.071 local terms energy: -139.018654 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: 2.135 (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: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -514.644476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.644476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.658858 (E_RNA) where: Base-Base interactions energy: -375.896 where: short stacking energy: -139.587 Base-Backbone interact. energy: 0.205 local terms energy: -146.967553 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 8.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -520.386851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.386851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.238810 (E_RNA) where: Base-Base interactions energy: -384.560 where: short stacking energy: -144.390 Base-Backbone interact. energy: 2.492 local terms energy: -143.170730 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -464.239200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.239200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.848703 (E_RNA) where: Base-Base interactions energy: -334.298 where: short stacking energy: -126.966 Base-Backbone interact. energy: -1.120 local terms energy: -133.429770 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: 4.610 (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: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -404.207788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.207788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.601638 (E_RNA) where: Base-Base interactions energy: -303.138 where: short stacking energy: -114.741 Base-Backbone interact. energy: -1.791 local terms energy: -109.672784 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 10.394 (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: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -610.413239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.413239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.829084 (E_RNA) where: Base-Base interactions energy: -451.198 where: short stacking energy: -170.030 Base-Backbone interact. energy: -0.003 local terms energy: -159.627662 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -51.735 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -592.358591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.358591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.759381 (E_RNA) where: Base-Base interactions energy: -429.730 where: short stacking energy: -158.383 Base-Backbone interact. energy: -1.013 local terms energy: -162.016903 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -46.952 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: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -568.413900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.413900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.702506 (E_RNA) where: Base-Base interactions energy: -424.830 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.784 local terms energy: -143.089185 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -576.737505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.737505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.246735 (E_RNA) where: Base-Base interactions energy: -428.317 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.267 local terms energy: -148.809739 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -533.038206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.038206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.553258 (E_RNA) where: Base-Base interactions energy: -400.018 where: short stacking energy: -150.484 Base-Backbone interact. energy: 2.617 local terms energy: -136.152504 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -35.161 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -535.075324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.075324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.794014 (E_RNA) where: Base-Base interactions energy: -407.950 where: short stacking energy: -141.472 Base-Backbone interact. energy: -0.296 local terms energy: -127.548867 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -510.217737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.217737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.020962 (E_RNA) where: Base-Base interactions energy: -375.013 where: short stacking energy: -145.488 Base-Backbone interact. energy: 1.542 local terms energy: -144.550020 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: 7.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -519.165350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.165350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.252243 (E_RNA) where: Base-Base interactions energy: -398.441 where: short stacking energy: -144.130 Base-Backbone interact. energy: 8.390 local terms energy: -132.201096 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -444.159162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.159162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.428738 (E_RNA) where: Base-Base interactions energy: -322.533 where: short stacking energy: -118.464 Base-Backbone interact. energy: 0.391 local terms energy: -129.285926 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -32.406 Dist. restrs. and SS energy: 7.270 (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: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -397.065914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.065914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.045108 (E_RNA) where: Base-Base interactions energy: -309.716 where: short stacking energy: -115.685 Base-Backbone interact. energy: -1.150 local terms energy: -98.178722 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -26.538 Dist. restrs. and SS energy: 11.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -620.133422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.133422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.237099 (E_RNA) where: Base-Base interactions energy: -455.916 where: short stacking energy: -175.153 Base-Backbone interact. energy: -0.213 local terms energy: -164.108948 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -588.415518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.415518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.033787 (E_RNA) where: Base-Base interactions energy: -428.058 where: short stacking energy: -160.727 Base-Backbone interact. energy: -0.209 local terms energy: -160.766379 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -571.447076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.447076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.854858 (E_RNA) where: Base-Base interactions energy: -425.192 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.566 local terms energy: -146.096306 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -45.249 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -570.656609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.656609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.995014 (E_RNA) where: Base-Base interactions energy: -413.286 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.648 local terms energy: -157.061474 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -41.516 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: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -542.976995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.976995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.497434 (E_RNA) where: Base-Base interactions energy: -400.635 where: short stacking energy: -149.387 Base-Backbone interact. energy: -0.009 local terms energy: -142.854229 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -44.105 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: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -527.774675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.774675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.899201 (E_RNA) where: Base-Base interactions energy: -397.819 where: short stacking energy: -145.112 Base-Backbone interact. energy: 2.055 local terms energy: -133.135448 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -527.052459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.052459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.201844 (E_RNA) where: Base-Base interactions energy: -397.216 where: short stacking energy: -143.325 Base-Backbone interact. energy: -0.009 local terms energy: -133.976755 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -484.684030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.684030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.417353 (E_RNA) where: Base-Base interactions energy: -364.804 where: short stacking energy: -140.010 Base-Backbone interact. energy: 2.088 local terms energy: -130.901418 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 8.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -396.422712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.422712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.404405 (E_RNA) where: Base-Base interactions energy: -299.736 where: short stacking energy: -113.973 Base-Backbone interact. energy: 1.057 local terms energy: -115.724543 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -30.262 Dist. restrs. and SS energy: 17.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -417.851583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.851583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.936371 (E_RNA) where: Base-Base interactions energy: -311.768 where: short stacking energy: -111.381 Base-Backbone interact. energy: -0.099 local terms energy: -115.069002 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -27.731 Dist. restrs. and SS energy: 9.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -610.351575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.351575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.588187 (E_RNA) where: Base-Base interactions energy: -456.271 where: short stacking energy: -176.335 Base-Backbone interact. energy: -0.238 local terms energy: -154.079134 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -586.254886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.254886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.593871 (E_RNA) where: Base-Base interactions energy: -429.531 where: short stacking energy: -165.708 Base-Backbone interact. energy: -0.644 local terms energy: -156.988504 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -578.441764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.441764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.797317 (E_RNA) where: Base-Base interactions energy: -428.863 where: short stacking energy: -155.550 Base-Backbone interact. energy: -0.241 local terms energy: -149.692757 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -45.800 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: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -543.452183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.452183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.021489 (E_RNA) where: Base-Base interactions energy: -406.390 where: short stacking energy: -153.325 Base-Backbone interact. energy: -0.120 local terms energy: -140.511484 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: 3.569 (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: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -548.459482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.459482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.928374 (E_RNA) where: Base-Base interactions energy: -410.816 where: short stacking energy: -156.762 Base-Backbone interact. energy: 2.067 local terms energy: -140.179517 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -42.849 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -537.713517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.713517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.640202 (E_RNA) where: Base-Base interactions energy: -403.682 where: short stacking energy: -149.004 Base-Backbone interact. energy: 1.640 local terms energy: -136.598220 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 0.927 (S_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: 63 Temperature: 1.200000 Total energy: -509.000023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.000023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.151614 (E_RNA) where: Base-Base interactions energy: -386.962 where: short stacking energy: -142.667 Base-Backbone interact. energy: 1.399 local terms energy: -125.588598 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -491.184058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.184058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.211165 (E_RNA) where: Base-Base interactions energy: -366.799 where: short stacking energy: -136.655 Base-Backbone interact. energy: -0.353 local terms energy: -127.091034 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -404.782434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.782434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.528415 (E_RNA) where: Base-Base interactions energy: -300.787 where: short stacking energy: -115.921 Base-Backbone interact. energy: -0.850 local terms energy: -115.891244 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -29.405 Dist. restrs. and SS energy: 12.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -428.368703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.368703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.961494 (E_RNA) where: Base-Base interactions energy: -322.478 where: short stacking energy: -114.729 Base-Backbone interact. energy: -1.980 local terms energy: -111.504134 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -29.361 Dist. restrs. and SS energy: 7.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -618.398395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.398395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.490555 (E_RNA) where: Base-Base interactions energy: -448.334 where: short stacking energy: -172.686 Base-Backbone interact. energy: -0.123 local terms energy: -170.033367 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -578.030127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.030127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.305995 (E_RNA) where: Base-Base interactions energy: -422.650 where: short stacking energy: -156.366 Base-Backbone interact. energy: -0.255 local terms energy: -155.401085 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -47.345 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: 64 Temperature: 1.000000 Total energy: -554.932526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.932526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.606856 (E_RNA) where: Base-Base interactions energy: -405.921 where: short stacking energy: -147.657 Base-Backbone interact. energy: -0.146 local terms energy: -149.540394 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -42.640 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: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -574.229633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.229633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.341716 (E_RNA) where: Base-Base interactions energy: -428.767 where: short stacking energy: -161.563 Base-Backbone interact. energy: -1.542 local terms energy: -144.032994 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -44.612 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: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -561.005857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.005857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.531648 (E_RNA) where: Base-Base interactions energy: -413.525 where: short stacking energy: -152.302 Base-Backbone interact. energy: 0.071 local terms energy: -148.078149 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -41.686 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -532.942436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.942436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.432977 (E_RNA) where: Base-Base interactions energy: -398.764 where: short stacking energy: -146.888 Base-Backbone interact. energy: 0.602 local terms energy: -137.270647 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -502.319609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.319609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.244869 (E_RNA) where: Base-Base interactions energy: -367.944 where: short stacking energy: -138.563 Base-Backbone interact. energy: 0.562 local terms energy: -137.897117 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -505.961105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.961105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.993087 (E_RNA) where: Base-Base interactions energy: -372.550 where: short stacking energy: -134.799 Base-Backbone interact. energy: -0.709 local terms energy: -137.117736 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -445.718087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.718087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.748307 (E_RNA) where: Base-Base interactions energy: -325.460 where: short stacking energy: -116.887 Base-Backbone interact. energy: -0.443 local terms energy: -121.845339 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -27.936 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -419.812338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.812338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.732608 (E_RNA) where: Base-Base interactions energy: -325.046 where: short stacking energy: -113.024 Base-Backbone interact. energy: -1.104 local terms energy: -104.582243 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -25.040 Dist. restrs. and SS energy: 10.920 (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: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -617.457209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.457209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.547526 (E_RNA) where: Base-Base interactions energy: -449.081 where: short stacking energy: -171.315 Base-Backbone interact. energy: -0.041 local terms energy: -168.425436 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -591.415279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.415279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.653734 (E_RNA) where: Base-Base interactions energy: -438.346 where: short stacking energy: -168.589 Base-Backbone interact. energy: -0.003 local terms energy: -156.056965 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.752 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -562.602196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.602196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.843034 (E_RNA) where: Base-Base interactions energy: -426.842 where: short stacking energy: -162.480 Base-Backbone interact. energy: -0.135 local terms energy: -135.866936 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -43.592 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: 65 Temperature: 1.050000 Total energy: -572.736291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.736291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.957673 (E_RNA) where: Base-Base interactions energy: -431.075 where: short stacking energy: -153.025 Base-Backbone interact. energy: -0.079 local terms energy: -141.905781 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -43.311 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -553.053097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.053097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.237001 (E_RNA) where: Base-Base interactions energy: -416.152 where: short stacking energy: -148.840 Base-Backbone interact. energy: 0.281 local terms energy: -137.366443 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -41.772 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: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -542.453607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.453607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.941012 (E_RNA) where: Base-Base interactions energy: -406.818 where: short stacking energy: -149.600 Base-Backbone interact. energy: -1.078 local terms energy: -135.045190 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -489.011878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.011878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.300315 (E_RNA) where: Base-Base interactions energy: -362.789 where: short stacking energy: -137.228 Base-Backbone interact. energy: 0.160 local terms energy: -133.671228 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 7.288 (S_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: 65 Temperature: 1.250000 Total energy: -512.373794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.373794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.318479 (E_RNA) where: Base-Base interactions energy: -378.670 where: short stacking energy: -138.495 Base-Backbone interact. energy: -0.356 local terms energy: -135.695653 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -451.493598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.493598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.176112 (E_RNA) where: Base-Base interactions energy: -354.903 where: short stacking energy: -128.257 Base-Backbone interact. energy: 6.152 local terms energy: -110.424528 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -28.354 Dist. restrs. and SS energy: 7.683 (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: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -409.039952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.039952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.610242 (E_RNA) where: Base-Base interactions energy: -311.630 where: short stacking energy: -114.190 Base-Backbone interact. energy: -1.203 local terms energy: -108.777858 where: bonds (distance) C4'-P energy: -11.761 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 12.570 (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: 66 Temperature: 0.900000 Total energy: -613.286227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.286227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.473373 (E_RNA) where: Base-Base interactions energy: -450.030 where: short stacking energy: -176.041 Base-Backbone interact. energy: -0.042 local terms energy: -163.401592 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -593.577430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.577430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.894098 (E_RNA) where: Base-Base interactions energy: -438.607 where: short stacking energy: -171.380 Base-Backbone interact. energy: -0.005 local terms energy: -155.281902 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -46.986 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: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -579.628557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.628557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.216765 (E_RNA) where: Base-Base interactions energy: -428.026 where: short stacking energy: -157.433 Base-Backbone interact. energy: -0.700 local terms energy: -151.634688 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -43.991 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -577.340411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.340411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.110169 (E_RNA) where: Base-Base interactions energy: -427.384 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.568 local terms energy: -150.158671 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -44.269 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: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -547.468436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.468436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.972594 (E_RNA) where: Base-Base interactions energy: -411.403 where: short stacking energy: -152.492 Base-Backbone interact. energy: -0.804 local terms energy: -139.765962 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -543.046764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.046764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.147476 (E_RNA) where: Base-Base interactions energy: -414.419 where: short stacking energy: -162.967 Base-Backbone interact. energy: 7.291 local terms energy: -136.019233 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -523.581248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.581248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.134491 (E_RNA) where: Base-Base interactions energy: -386.481 where: short stacking energy: -138.664 Base-Backbone interact. energy: 2.444 local terms energy: -140.097289 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -37.612 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: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -494.228002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.228002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.503557 (E_RNA) where: Base-Base interactions energy: -365.180 where: short stacking energy: -139.987 Base-Backbone interact. energy: -0.217 local terms energy: -138.106051 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 9.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -438.383017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.383017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.419572 (E_RNA) where: Base-Base interactions energy: -342.507 where: short stacking energy: -128.341 Base-Backbone interact. energy: 2.498 local terms energy: -107.410676 where: bonds (distance) C4'-P energy: -12.034 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -31.498 Dist. restrs. and SS energy: 9.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -380.550534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.550534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.277050 (E_RNA) where: Base-Base interactions energy: -291.385 where: short stacking energy: -114.170 Base-Backbone interact. energy: -1.348 local terms energy: -110.544069 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 22.727 (S_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: 67 Temperature: 0.900000 Total energy: -613.515160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.515160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.570673 (E_RNA) where: Base-Base interactions energy: -449.124 where: short stacking energy: -173.243 Base-Backbone interact. energy: -0.005 local terms energy: -164.441277 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -603.263305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.263305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.595057 (E_RNA) where: Base-Base interactions energy: -443.901 where: short stacking energy: -171.465 Base-Backbone interact. energy: -0.000 local terms energy: -160.258255 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -569.382405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.382405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.510334 (E_RNA) where: Base-Base interactions energy: -424.543 where: short stacking energy: -154.009 Base-Backbone interact. energy: -1.904 local terms energy: -144.027132 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -564.138763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.138763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.604549 (E_RNA) where: Base-Base interactions energy: -413.523 where: short stacking energy: -157.419 Base-Backbone interact. energy: -0.281 local terms energy: -151.245779 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -554.636903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.636903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.002315 (E_RNA) where: Base-Base interactions energy: -412.243 where: short stacking energy: -152.306 Base-Backbone interact. energy: -1.249 local terms energy: -141.509711 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -35.701 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: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -523.132373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.132373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.280395 (E_RNA) where: Base-Base interactions energy: -384.252 where: short stacking energy: -148.528 Base-Backbone interact. energy: -0.114 local terms energy: -143.915133 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 5.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -531.571102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.571102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.851923 (E_RNA) where: Base-Base interactions energy: -404.337 where: short stacking energy: -150.165 Base-Backbone interact. energy: -1.062 local terms energy: -126.453512 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -42.840 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: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -506.267328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.267328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.379493 (E_RNA) where: Base-Base interactions energy: -382.076 where: short stacking energy: -145.933 Base-Backbone interact. energy: -0.259 local terms energy: -133.043960 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 9.112 (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: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -436.179073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.179073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.889299 (E_RNA) where: Base-Base interactions energy: -318.692 where: short stacking energy: -120.265 Base-Backbone interact. energy: -0.591 local terms energy: -122.606590 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 5.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -391.588338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.588338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.436072 (E_RNA) where: Base-Base interactions energy: -297.899 where: short stacking energy: -106.109 Base-Backbone interact. energy: 0.192 local terms energy: -111.729448 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 17.848 (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: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -617.033986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.033986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.150412 (E_RNA) where: Base-Base interactions energy: -446.189 where: short stacking energy: -173.299 Base-Backbone interact. energy: -0.157 local terms energy: -170.803814 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -606.568484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.568484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.662368 (E_RNA) where: Base-Base interactions energy: -452.600 where: short stacking energy: -173.809 Base-Backbone interact. energy: -0.744 local terms energy: -153.745134 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -573.082640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.082640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.725463 (E_RNA) where: Base-Base interactions energy: -429.170 where: short stacking energy: -161.718 Base-Backbone interact. energy: -0.122 local terms energy: -146.042705 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -571.052447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.052447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.710222 (E_RNA) where: Base-Base interactions energy: -428.569 where: short stacking energy: -154.689 Base-Backbone interact. energy: -1.192 local terms energy: -141.949109 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -42.972 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: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -533.214891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.214891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.867699 (E_RNA) where: Base-Base interactions energy: -394.303 where: short stacking energy: -143.975 Base-Backbone interact. energy: 1.565 local terms energy: -142.129610 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -35.092 Dist. restrs. and SS energy: 1.653 (S_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: 68 Temperature: 1.150000 Total energy: -529.241675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.241675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.513518 (E_RNA) where: Base-Base interactions energy: -392.207 where: short stacking energy: -146.876 Base-Backbone interact. energy: 0.211 local terms energy: -138.517645 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -530.475796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.475796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.993050 (E_RNA) where: Base-Base interactions energy: -396.945 where: short stacking energy: -143.208 Base-Backbone interact. energy: -1.064 local terms energy: -132.983962 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -489.877514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.877514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.462435 (E_RNA) where: Base-Base interactions energy: -379.256 where: short stacking energy: -134.943 Base-Backbone interact. energy: -0.218 local terms energy: -110.988137 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -33.310 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: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -437.728919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.728919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.624215 (E_RNA) where: Base-Base interactions energy: -336.419 where: short stacking energy: -122.800 Base-Backbone interact. energy: 0.216 local terms energy: -109.421380 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -29.173 Dist. restrs. and SS energy: 7.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -402.228786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.228786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.123921 (E_RNA) where: Base-Base interactions energy: -299.346 where: short stacking energy: -108.204 Base-Backbone interact. energy: -0.417 local terms energy: -112.361059 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -31.119 Dist. restrs. and SS energy: 9.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -617.471444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.471444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.598866 (E_RNA) where: Base-Base interactions energy: -461.028 where: short stacking energy: -178.142 Base-Backbone interact. energy: -0.000 local terms energy: -156.570848 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -615.875411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.875411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.984053 (E_RNA) where: Base-Base interactions energy: -444.935 where: short stacking energy: -167.893 Base-Backbone interact. energy: -0.001 local terms energy: -171.450223 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -590.710821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.710821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.057573 (E_RNA) where: Base-Base interactions energy: -436.542 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.534 local terms energy: -154.751387 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.347 (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: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -576.889719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.889719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.136343 (E_RNA) where: Base-Base interactions energy: -428.470 where: short stacking energy: -164.074 Base-Backbone interact. energy: -1.004 local terms energy: -147.662412 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -44.676 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: 69 Temperature: 1.100000 Total energy: -546.482206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.482206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.862017 (E_RNA) where: Base-Base interactions energy: -402.085 where: short stacking energy: -147.133 Base-Backbone interact. energy: -0.433 local terms energy: -145.344054 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -38.930 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: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -525.432780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.432780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.920712 (E_RNA) where: Base-Base interactions energy: -398.212 where: short stacking energy: -147.589 Base-Backbone interact. energy: -0.684 local terms energy: -128.025297 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -536.402957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.402957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.599883 (E_RNA) where: Base-Base interactions energy: -406.239 where: short stacking energy: -151.406 Base-Backbone interact. energy: 4.063 local terms energy: -134.424032 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -39.463 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: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -488.827650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.827650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.629466 (E_RNA) where: Base-Base interactions energy: -366.007 where: short stacking energy: -133.640 Base-Backbone interact. energy: -0.133 local terms energy: -125.711152 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -437.923821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.923821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.069087 (E_RNA) where: Base-Base interactions energy: -323.169 where: short stacking energy: -120.238 Base-Backbone interact. energy: -0.778 local terms energy: -126.122525 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -30.054 Dist. restrs. and SS energy: 12.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -406.554842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.554842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.539138 (E_RNA) where: Base-Base interactions energy: -308.171 where: short stacking energy: -118.102 Base-Backbone interact. energy: -0.775 local terms energy: -108.593285 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -27.644 Dist. restrs. and SS energy: 10.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -615.442605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.442605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.700837 (E_RNA) where: Base-Base interactions energy: -444.222 where: short stacking energy: -170.790 Base-Backbone interact. energy: -0.041 local terms energy: -171.437318 where: bonds (distance) C4'-P energy: -32.194 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -51.511 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: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -604.172107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.172107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.356235 (E_RNA) where: Base-Base interactions energy: -443.143 where: short stacking energy: -169.615 Base-Backbone interact. energy: -0.175 local terms energy: -161.038448 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -580.251396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.251396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.877330 (E_RNA) where: Base-Base interactions energy: -429.803 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.000 local terms energy: -152.904133 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -44.695 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.830 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -576.474095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.474095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.649576 (E_RNA) where: Base-Base interactions energy: -431.164 where: short stacking energy: -165.077 Base-Backbone interact. energy: -1.083 local terms energy: -144.403217 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -525.581239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.581239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.438967 (E_RNA) where: Base-Base interactions energy: -393.657 where: short stacking energy: -146.559 Base-Backbone interact. energy: -0.344 local terms energy: -132.437613 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -37.224 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: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -536.036561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.036561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.118395 (E_RNA) where: Base-Base interactions energy: -399.583 where: short stacking energy: -152.426 Base-Backbone interact. energy: 0.722 local terms energy: -140.256737 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -537.620010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.620010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.815789 (E_RNA) where: Base-Base interactions energy: -406.809 where: short stacking energy: -154.148 Base-Backbone interact. energy: 1.232 local terms energy: -132.238769 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -489.886895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.886895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.670928 (E_RNA) where: Base-Base interactions energy: -375.345 where: short stacking energy: -136.326 Base-Backbone interact. energy: -0.147 local terms energy: -118.178220 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -10.072 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -431.091659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.091659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.846676 (E_RNA) where: Base-Base interactions energy: -317.846 where: short stacking energy: -123.402 Base-Backbone interact. energy: 0.328 local terms energy: -122.328632 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -34.701 Dist. restrs. and SS energy: 8.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -418.775148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.775148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.345117 (E_RNA) where: Base-Base interactions energy: -319.012 where: short stacking energy: -116.750 Base-Backbone interact. energy: -1.417 local terms energy: -109.916673 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 11.570 (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: 71 Temperature: 0.900000 Total energy: -610.430894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.430894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.554584 (E_RNA) where: Base-Base interactions energy: -447.334 where: short stacking energy: -172.586 Base-Backbone interact. energy: -0.044 local terms energy: -163.176675 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -606.842968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.842968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.127315 (E_RNA) where: Base-Base interactions energy: -441.889 where: short stacking energy: -171.083 Base-Backbone interact. energy: -0.291 local terms energy: -164.947362 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -575.100578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.100578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.480179 (E_RNA) where: Base-Base interactions energy: -422.538 where: short stacking energy: -155.749 Base-Backbone interact. energy: -0.099 local terms energy: -152.924222 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -578.364011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.364011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.837620 (E_RNA) where: Base-Base interactions energy: -423.637 where: short stacking energy: -157.683 Base-Backbone interact. energy: -0.409 local terms energy: -154.792214 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -536.980691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.980691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.484155 (E_RNA) where: Base-Base interactions energy: -404.972 where: short stacking energy: -151.651 Base-Backbone interact. energy: 0.342 local terms energy: -133.854569 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -38.262 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -536.095492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.095492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.481200 (E_RNA) where: Base-Base interactions energy: -399.748 where: short stacking energy: -144.471 Base-Backbone interact. energy: 2.153 local terms energy: -138.885710 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -41.148 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: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -541.002521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.002521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.637664 (E_RNA) where: Base-Base interactions energy: -406.709 where: short stacking energy: -146.639 Base-Backbone interact. energy: 1.667 local terms energy: -136.595766 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -490.548085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.548085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.348645 (E_RNA) where: Base-Base interactions energy: -376.258 where: short stacking energy: -128.534 Base-Backbone interact. energy: -0.104 local terms energy: -115.986414 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -441.510040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.510040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.984638 (E_RNA) where: Base-Base interactions energy: -336.947 where: short stacking energy: -114.352 Base-Backbone interact. energy: 1.006 local terms energy: -110.043400 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -28.628 Dist. restrs. and SS energy: 4.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -414.492492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.492492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.125357 (E_RNA) where: Base-Base interactions energy: -315.066 where: short stacking energy: -122.906 Base-Backbone interact. energy: -0.712 local terms energy: -111.346585 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -31.341 Dist. restrs. and SS energy: 12.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -623.493227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.493227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.700614 (E_RNA) where: Base-Base interactions energy: -452.775 where: short stacking energy: -170.675 Base-Backbone interact. energy: -0.001 local terms energy: -170.924546 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -51.384 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: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -602.398834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.398834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.754403 (E_RNA) where: Base-Base interactions energy: -445.796 where: short stacking energy: -171.999 Base-Backbone interact. energy: -0.001 local terms energy: -156.957753 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -578.790133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.790133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.932442 (E_RNA) where: Base-Base interactions energy: -432.163 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.606 local terms energy: -146.163126 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -564.684412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.684412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.388175 (E_RNA) where: Base-Base interactions energy: -413.541 where: short stacking energy: -157.280 Base-Backbone interact. energy: -0.137 local terms energy: -151.710641 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -46.754 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: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -560.000375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.000375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.153619 (E_RNA) where: Base-Base interactions energy: -410.552 where: short stacking energy: -152.050 Base-Backbone interact. energy: 0.097 local terms energy: -149.699151 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -40.919 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: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -534.182342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.182342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.375777 (E_RNA) where: Base-Base interactions energy: -398.389 where: short stacking energy: -148.897 Base-Backbone interact. energy: -0.100 local terms energy: -138.887253 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -553.995915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.995915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.727412 (E_RNA) where: Base-Base interactions energy: -407.825 where: short stacking energy: -151.838 Base-Backbone interact. energy: 0.125 local terms energy: -147.027135 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -504.630080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.630080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.320199 (E_RNA) where: Base-Base interactions energy: -373.862 where: short stacking energy: -142.519 Base-Backbone interact. energy: -0.152 local terms energy: -133.306688 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -420.129971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.129971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.396386 (E_RNA) where: Base-Base interactions energy: -310.752 where: short stacking energy: -110.407 Base-Backbone interact. energy: 0.417 local terms energy: -122.062251 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -27.022 Dist. restrs. and SS energy: 12.266 (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: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -395.065877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.065877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.253120 (E_RNA) where: Base-Base interactions energy: -296.822 where: short stacking energy: -101.002 Base-Backbone interact. energy: -0.230 local terms energy: -105.201006 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -25.215 Dist. restrs. and SS energy: 7.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -617.363134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.363134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.466335 (E_RNA) where: Base-Base interactions energy: -450.589 where: short stacking energy: -176.668 Base-Backbone interact. energy: -0.042 local terms energy: -166.835529 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -607.343841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.343841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.435373 (E_RNA) where: Base-Base interactions energy: -442.924 where: short stacking energy: -168.666 Base-Backbone interact. energy: -0.384 local terms energy: -164.127024 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -48.662 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: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -570.905038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.905038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.012652 (E_RNA) where: Base-Base interactions energy: -419.252 where: short stacking energy: -157.406 Base-Backbone interact. energy: -1.160 local terms energy: -150.600774 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -43.753 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -569.834391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.834391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.369713 (E_RNA) where: Base-Base interactions energy: -425.635 where: short stacking energy: -157.125 Base-Backbone interact. energy: -0.006 local terms energy: -144.729039 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -560.123930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.123930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.568662 (E_RNA) where: Base-Base interactions energy: -421.279 where: short stacking energy: -157.935 Base-Backbone interact. energy: -0.102 local terms energy: -139.485857 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -41.785 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -518.951922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.951922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.240472 (E_RNA) where: Base-Base interactions energy: -395.985 where: short stacking energy: -149.616 Base-Backbone interact. energy: -0.117 local terms energy: -126.139222 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -532.636131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.636131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.443891 (E_RNA) where: Base-Base interactions energy: -395.060 where: short stacking energy: -150.544 Base-Backbone interact. energy: -0.520 local terms energy: -137.864179 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -486.789160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.789160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.082239 (E_RNA) where: Base-Base interactions energy: -362.586 where: short stacking energy: -132.829 Base-Backbone interact. energy: -0.020 local terms energy: -132.476279 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 8.293 (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: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -419.603936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.603936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.894971 (E_RNA) where: Base-Base interactions energy: -316.000 where: short stacking energy: -114.533 Base-Backbone interact. energy: -1.632 local terms energy: -112.263604 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -25.839 Dist. restrs. and SS energy: 10.291 (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: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -412.184268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.184268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.554574 (E_RNA) where: Base-Base interactions energy: -318.278 where: short stacking energy: -115.724 Base-Backbone interact. energy: 2.394 local terms energy: -104.670900 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -31.102 Dist. restrs. and SS energy: 8.370 (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: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -612.962673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.962673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.092922 (E_RNA) where: Base-Base interactions energy: -451.439 where: short stacking energy: -176.324 Base-Backbone interact. energy: -0.004 local terms energy: -161.649724 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -49.916 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: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -617.951970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.951970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.205672 (E_RNA) where: Base-Base interactions energy: -448.434 where: short stacking energy: -177.203 Base-Backbone interact. energy: -0.000 local terms energy: -169.771553 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -49.773 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: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -588.336701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.336701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.381326 (E_RNA) where: Base-Base interactions energy: -431.682 where: short stacking energy: -165.387 Base-Backbone interact. energy: 0.378 local terms energy: -157.231441 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -46.037 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -587.684862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.684862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.003785 (E_RNA) where: Base-Base interactions energy: -442.387 where: short stacking energy: -169.638 Base-Backbone interact. energy: -0.002 local terms energy: -145.614587 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -554.403621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.403621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.470235 (E_RNA) where: Base-Base interactions energy: -402.596 where: short stacking energy: -149.458 Base-Backbone interact. energy: -0.017 local terms energy: -152.857400 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -530.376594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.376594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.384746 (E_RNA) where: Base-Base interactions energy: -398.352 where: short stacking energy: -148.058 Base-Backbone interact. energy: 0.314 local terms energy: -135.346473 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -504.172617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.172617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.252978 (E_RNA) where: Base-Base interactions energy: -374.726 where: short stacking energy: -140.093 Base-Backbone interact. energy: -0.019 local terms energy: -131.508338 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -38.771 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: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -524.220081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.220081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.133801 (E_RNA) where: Base-Base interactions energy: -390.953 where: short stacking energy: -146.561 Base-Backbone interact. energy: 2.064 local terms energy: -136.245371 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -428.964270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.964270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.926258 (E_RNA) where: Base-Base interactions energy: -322.199 where: short stacking energy: -115.510 Base-Backbone interact. energy: 0.633 local terms energy: -111.360175 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -30.472 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -406.559896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.559896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.852437 (E_RNA) where: Base-Base interactions energy: -307.680 where: short stacking energy: -120.103 Base-Backbone interact. energy: 0.700 local terms energy: -109.872465 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -30.753 Dist. restrs. and SS energy: 10.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -607.920771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.920771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.087270 (E_RNA) where: Base-Base interactions energy: -457.783 where: short stacking energy: -175.294 Base-Backbone interact. energy: -0.291 local terms energy: -153.206664 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.194 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -584.511407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.511407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.603881 (E_RNA) where: Base-Base interactions energy: -431.767 where: short stacking energy: -161.656 Base-Backbone interact. energy: -0.413 local terms energy: -152.423698 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -603.847250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.847250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.963872 (E_RNA) where: Base-Base interactions energy: -442.998 where: short stacking energy: -173.621 Base-Backbone interact. energy: 0.883 local terms energy: -162.306166 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -588.198956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.198956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.298670 (E_RNA) where: Base-Base interactions energy: -441.214 where: short stacking energy: -161.177 Base-Backbone interact. energy: -0.013 local terms energy: -147.071553 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -556.942977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.942977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.598204 (E_RNA) where: Base-Base interactions energy: -419.046 where: short stacking energy: -161.078 Base-Backbone interact. energy: -0.294 local terms energy: -138.404153 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -41.274 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -482.847838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.847838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.532693 (E_RNA) where: Base-Base interactions energy: -348.773 where: short stacking energy: -124.633 Base-Backbone interact. energy: -0.093 local terms energy: -136.667106 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -525.455394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.455394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.637488 (E_RNA) where: Base-Base interactions energy: -393.743 where: short stacking energy: -143.592 Base-Backbone interact. energy: -0.613 local terms energy: -132.282071 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -520.405676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.405676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.926963 (E_RNA) where: Base-Base interactions energy: -394.158 where: short stacking energy: -140.334 Base-Backbone interact. energy: 0.317 local terms energy: -127.085619 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -41.752 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: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -405.710476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.710476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.423846 (E_RNA) where: Base-Base interactions energy: -304.537 where: short stacking energy: -112.074 Base-Backbone interact. energy: -0.154 local terms energy: -107.733159 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -31.440 Dist. restrs. and SS energy: 6.713 (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: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -397.051244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.051244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.013849 (E_RNA) where: Base-Base interactions energy: -302.517 where: short stacking energy: -110.313 Base-Backbone interact. energy: 1.976 local terms energy: -110.472286 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -27.507 Dist. restrs. and SS energy: 13.963 (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: 76 Temperature: 0.900000 Total energy: -607.776868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.776868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.321823 (E_RNA) where: Base-Base interactions energy: -450.630 where: short stacking energy: -175.159 Base-Backbone interact. energy: -0.002 local terms energy: -159.047093 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -581.824045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.824045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.910896 (E_RNA) where: Base-Base interactions energy: -433.540 where: short stacking energy: -162.792 Base-Backbone interact. energy: -0.968 local terms energy: -147.489877 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -606.678008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.678008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.902329 (E_RNA) where: Base-Base interactions energy: -438.793 where: short stacking energy: -165.060 Base-Backbone interact. energy: -0.000 local terms energy: -168.223680 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -591.695096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.695096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.081658 (E_RNA) where: Base-Base interactions energy: -441.014 where: short stacking energy: -171.478 Base-Backbone interact. energy: -0.154 local terms energy: -150.913483 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -562.101511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.101511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.240588 (E_RNA) where: Base-Base interactions energy: -425.273 where: short stacking energy: -157.593 Base-Backbone interact. energy: 0.458 local terms energy: -137.426262 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -40.607 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -505.243261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.243261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.350536 (E_RNA) where: Base-Base interactions energy: -387.024 where: short stacking energy: -138.090 Base-Backbone interact. energy: -0.187 local terms energy: -122.139075 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 4.107 (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: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -541.306237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.306237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.862769 (E_RNA) where: Base-Base interactions energy: -395.437 where: short stacking energy: -151.219 Base-Backbone interact. energy: 3.109 local terms energy: -149.534819 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -42.992 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: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -526.005071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.005071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.239542 (E_RNA) where: Base-Base interactions energy: -392.350 where: short stacking energy: -147.335 Base-Backbone interact. energy: -0.143 local terms energy: -134.746538 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -41.329 Dist. restrs. and SS energy: 1.234 (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: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -423.891948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.891948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.113020 (E_RNA) where: Base-Base interactions energy: -317.708 where: short stacking energy: -126.034 Base-Backbone interact. energy: -1.153 local terms energy: -122.251911 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 17.221 (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: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -383.749050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.749050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.981213 (E_RNA) where: Base-Base interactions energy: -288.035 where: short stacking energy: -96.510 Base-Backbone interact. energy: -0.027 local terms energy: -103.919168 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -25.296 Dist. restrs. and SS energy: 8.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -603.750008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.750008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.061471 (E_RNA) where: Base-Base interactions energy: -444.237 where: short stacking energy: -168.131 Base-Backbone interact. energy: -0.002 local terms energy: -161.761360 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -592.430140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.430140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.785310 (E_RNA) where: Base-Base interactions energy: -436.005 where: short stacking energy: -163.199 Base-Backbone interact. energy: -1.241 local terms energy: -156.947109 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -609.576854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.576854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.952954 (E_RNA) where: Base-Base interactions energy: -443.867 where: short stacking energy: -171.319 Base-Backbone interact. energy: -0.633 local terms energy: -165.453276 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -48.001 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: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -567.692536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.692536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.526549 (E_RNA) where: Base-Base interactions energy: -421.890 where: short stacking energy: -160.912 Base-Backbone interact. energy: -0.070 local terms energy: -146.566402 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -586.665694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.665694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.200724 (E_RNA) where: Base-Base interactions energy: -429.891 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.001 local terms energy: -157.308571 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -48.735 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: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -528.967983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.967983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.270816 (E_RNA) where: Base-Base interactions energy: -390.043 where: short stacking energy: -151.509 Base-Backbone interact. energy: -1.732 local terms energy: -138.495915 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -498.550604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.550604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.155690 (E_RNA) where: Base-Base interactions energy: -363.616 where: short stacking energy: -130.043 Base-Backbone interact. energy: -0.667 local terms energy: -137.872619 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -35.008 Dist. restrs. and SS energy: 3.605 (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: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -506.370301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.370301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.365887 (E_RNA) where: Base-Base interactions energy: -379.415 where: short stacking energy: -141.688 Base-Backbone interact. energy: -1.166 local terms energy: -131.784460 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: 5.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -433.820445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.820445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.894527 (E_RNA) where: Base-Base interactions energy: -328.846 where: short stacking energy: -118.696 Base-Backbone interact. energy: 5.476 local terms energy: -121.525000 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 11.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -401.687514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.687514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.976650 (E_RNA) where: Base-Base interactions energy: -295.122 where: short stacking energy: -106.330 Base-Backbone interact. energy: 1.267 local terms energy: -118.545249 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -27.571 Dist. restrs. and SS energy: 9.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -606.981261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.981261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.180523 (E_RNA) where: Base-Base interactions energy: -441.788 where: short stacking energy: -168.107 Base-Backbone interact. energy: -0.082 local terms energy: -166.273812 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -586.499812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.499812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.926132 (E_RNA) where: Base-Base interactions energy: -435.149 where: short stacking energy: -164.946 Base-Backbone interact. energy: -1.144 local terms energy: -151.100932 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -603.070749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.070749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.316591 (E_RNA) where: Base-Base interactions energy: -445.425 where: short stacking energy: -172.175 Base-Backbone interact. energy: -0.046 local terms energy: -157.845509 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -49.865 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: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -564.972315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.972315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.187740 (E_RNA) where: Base-Base interactions energy: -418.570 where: short stacking energy: -155.653 Base-Backbone interact. energy: -0.096 local terms energy: -146.522011 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -42.121 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: 78 Temperature: 1.100000 Total energy: -585.016131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.016131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.349871 (E_RNA) where: Base-Base interactions energy: -426.827 where: short stacking energy: -160.595 Base-Backbone interact. energy: -0.001 local terms energy: -158.522285 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -49.019 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: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -542.489681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.489681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.693934 (E_RNA) where: Base-Base interactions energy: -406.316 where: short stacking energy: -153.398 Base-Backbone interact. energy: 1.843 local terms energy: -139.221611 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 1.204 (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: 78 Temperature: 1.200000 Total energy: -522.639536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.639536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.887037 (E_RNA) where: Base-Base interactions energy: -379.503 where: short stacking energy: -141.736 Base-Backbone interact. energy: 0.605 local terms energy: -145.989609 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 2.248 (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: 78 Temperature: 1.250000 Total energy: -486.773905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.773905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.657828 (E_RNA) where: Base-Base interactions energy: -359.426 where: short stacking energy: -136.301 Base-Backbone interact. energy: -0.310 local terms energy: -128.921498 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -403.004392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.004392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.797971 (E_RNA) where: Base-Base interactions energy: -298.362 where: short stacking energy: -107.541 Base-Backbone interact. energy: 5.029 local terms energy: -121.464733 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -27.014 Dist. restrs. and SS energy: 11.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -405.715755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.715755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.564639 (E_RNA) where: Base-Base interactions energy: -309.719 where: short stacking energy: -109.379 Base-Backbone interact. energy: 0.865 local terms energy: -108.711399 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 11.849 (S_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: 79 Temperature: 0.900000 Total energy: -608.466041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.466041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.730598 (E_RNA) where: Base-Base interactions energy: -442.510 where: short stacking energy: -167.783 Base-Backbone interact. energy: -0.004 local terms energy: -167.173441 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -609.023045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.023045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.113882 (E_RNA) where: Base-Base interactions energy: -443.596 where: short stacking energy: -165.348 Base-Backbone interact. energy: -0.004 local terms energy: -165.513857 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -583.965301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.965301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.088315 (E_RNA) where: Base-Base interactions energy: -429.924 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.437 local terms energy: -154.025448 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -592.335346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.335346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.947850 (E_RNA) where: Base-Base interactions energy: -435.950 where: short stacking energy: -171.262 Base-Backbone interact. energy: -0.001 local terms energy: -156.996568 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -556.368806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.368806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.406443 (E_RNA) where: Base-Base interactions energy: -408.081 where: short stacking energy: -152.271 Base-Backbone interact. energy: 0.552 local terms energy: -149.877397 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -41.918 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: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -537.837180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.837180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.404766 (E_RNA) where: Base-Base interactions energy: -392.158 where: short stacking energy: -142.125 Base-Backbone interact. energy: 2.138 local terms energy: -148.385432 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -509.128496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.128496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.329803 (E_RNA) where: Base-Base interactions energy: -381.276 where: short stacking energy: -140.372 Base-Backbone interact. energy: -1.024 local terms energy: -129.030529 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -36.870 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: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -491.030667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.030667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.414485 (E_RNA) where: Base-Base interactions energy: -361.262 where: short stacking energy: -132.030 Base-Backbone interact. energy: -0.012 local terms energy: -131.140618 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 1.384 (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: 7 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -403.839496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.839496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.884484 (E_RNA) where: Base-Base interactions energy: -307.192 where: short stacking energy: -106.729 Base-Backbone interact. energy: -0.872 local terms energy: -100.820692 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -25.240 Dist. restrs. and SS energy: 5.045 (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: 79 Temperature: 1.350000 Total energy: -424.658051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.658051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.127105 (E_RNA) where: Base-Base interactions energy: -325.883 where: short stacking energy: -126.353 Base-Backbone interact. energy: -0.304 local terms energy: -113.940126 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -28.913 Dist. restrs. and SS energy: 15.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -611.367083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.367083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.548689 (E_RNA) where: Base-Base interactions energy: -448.590 where: short stacking energy: -174.038 Base-Backbone interact. energy: -0.412 local terms energy: -162.547014 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -47.610 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: 80 Temperature: 0.950000 Total energy: -608.579998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.579998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.635543 (E_RNA) where: Base-Base interactions energy: -443.922 where: short stacking energy: -172.275 Base-Backbone interact. energy: -0.001 local terms energy: -164.993463 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -597.413137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.413137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.749463 (E_RNA) where: Base-Base interactions energy: -435.198 where: short stacking energy: -169.200 Base-Backbone interact. energy: -0.001 local terms energy: -162.549862 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -50.867 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: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -579.185244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.185244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.453989 (E_RNA) where: Base-Base interactions energy: -419.907 where: short stacking energy: -163.662 Base-Backbone interact. energy: -0.229 local terms energy: -159.318358 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -554.552860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.552860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.464548 (E_RNA) where: Base-Base interactions energy: -411.760 where: short stacking energy: -153.763 Base-Backbone interact. energy: 1.531 local terms energy: -145.235554 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -544.846851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.846851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.589261 (E_RNA) where: Base-Base interactions energy: -411.973 where: short stacking energy: -155.023 Base-Backbone interact. energy: 2.337 local terms energy: -135.953778 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -39.454 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: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -503.110304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.110304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.000830 (E_RNA) where: Base-Base interactions energy: -368.597 where: short stacking energy: -138.781 Base-Backbone interact. energy: 0.288 local terms energy: -135.691450 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -37.168 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: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -490.539123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.539123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.924745 (E_RNA) where: Base-Base interactions energy: -366.656 where: short stacking energy: -133.390 Base-Backbone interact. energy: -0.441 local terms energy: -124.828696 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -35.175 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -435.776338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.776338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.153164 (E_RNA) where: Base-Base interactions energy: -327.888 where: short stacking energy: -120.881 Base-Backbone interact. energy: -0.988 local terms energy: -119.276925 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -29.433 Dist. restrs. and SS energy: 12.377 (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: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -396.482535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.482535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.779941 (E_RNA) where: Base-Base interactions energy: -302.833 where: short stacking energy: -115.241 Base-Backbone interact. energy: 1.583 local terms energy: -104.530045 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -24.144 Dist. restrs. and SS energy: 9.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -608.866909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.866909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.285017 (E_RNA) where: Base-Base interactions energy: -448.479 where: short stacking energy: -167.851 Base-Backbone interact. energy: -0.001 local terms energy: -162.389462 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -607.301207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.301207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.740528 (E_RNA) where: Base-Base interactions energy: -445.095 where: short stacking energy: -170.434 Base-Backbone interact. energy: -0.179 local terms energy: -162.465884 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -49.544 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: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -595.941287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.941287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.404007 (E_RNA) where: Base-Base interactions energy: -439.614 where: short stacking energy: -169.106 Base-Backbone interact. energy: -0.174 local terms energy: -156.876089 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -559.782590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.782590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.269391 (E_RNA) where: Base-Base interactions energy: -418.758 where: short stacking energy: -153.887 Base-Backbone interact. energy: 0.829 local terms energy: -142.339995 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -575.168213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.168213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.319052 (E_RNA) where: Base-Base interactions energy: -423.358 where: short stacking energy: -160.985 Base-Backbone interact. energy: -0.851 local terms energy: -151.335390 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -551.072356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.072356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.858124 (E_RNA) where: Base-Base interactions energy: -410.472 where: short stacking energy: -152.529 Base-Backbone interact. energy: 2.073 local terms energy: -143.459433 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -41.993 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: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -525.411799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.411799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.967439 (E_RNA) where: Base-Base interactions energy: -378.400 where: short stacking energy: -138.976 Base-Backbone interact. energy: 0.360 local terms energy: -150.927593 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -464.967348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.967348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.919858 (E_RNA) where: Base-Base interactions energy: -354.178 where: short stacking energy: -124.048 Base-Backbone interact. energy: 2.967 local terms energy: -116.708066 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -32.133 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -432.238540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.238540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.126288 (E_RNA) where: Base-Base interactions energy: -317.985 where: short stacking energy: -133.719 Base-Backbone interact. energy: -1.425 local terms energy: -129.716430 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: 16.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -395.530266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.530266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.641152 (E_RNA) where: Base-Base interactions energy: -292.072 where: short stacking energy: -110.104 Base-Backbone interact. energy: -0.490 local terms energy: -113.078798 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: 10.111 (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: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -610.091312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.091312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.227555 (E_RNA) where: Base-Base interactions energy: -449.299 where: short stacking energy: -165.915 Base-Backbone interact. energy: -0.002 local terms energy: -160.925992 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -603.694184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.694184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.368741 (E_RNA) where: Base-Base interactions energy: -441.695 where: short stacking energy: -168.872 Base-Backbone interact. energy: -0.002 local terms energy: -165.208638 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.536 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -571.196306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.196306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.494580 (E_RNA) where: Base-Base interactions energy: -424.871 where: short stacking energy: -155.897 Base-Backbone interact. energy: 1.030 local terms energy: -147.652908 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -590.309648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.309648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.918107 (E_RNA) where: Base-Base interactions energy: -439.586 where: short stacking energy: -168.824 Base-Backbone interact. energy: -0.002 local terms energy: -151.798202 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -545.606503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.606503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.827083 (E_RNA) where: Base-Base interactions energy: -405.591 where: short stacking energy: -151.502 Base-Backbone interact. energy: 0.082 local terms energy: -140.317617 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -41.622 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: 82 Temperature: 1.150000 Total energy: -550.949609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.949609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.538251 (E_RNA) where: Base-Base interactions energy: -404.651 where: short stacking energy: -146.811 Base-Backbone interact. energy: -0.296 local terms energy: -146.590956 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -494.749111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.749111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.099312 (E_RNA) where: Base-Base interactions energy: -375.555 where: short stacking energy: -142.570 Base-Backbone interact. energy: 4.493 local terms energy: -126.036438 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -33.892 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -483.919237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.919237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.588218 (E_RNA) where: Base-Base interactions energy: -369.128 where: short stacking energy: -126.414 Base-Backbone interact. energy: -0.472 local terms energy: -114.988109 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -33.499 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -402.839012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.839012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.041392 (E_RNA) where: Base-Base interactions energy: -288.530 where: short stacking energy: -111.205 Base-Backbone interact. energy: -1.343 local terms energy: -125.168247 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -27.973 Dist. restrs. and SS energy: 12.202 (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: 82 Temperature: 1.350000 Total energy: -413.443456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.443456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.720510 (E_RNA) where: Base-Base interactions energy: -301.317 where: short stacking energy: -110.847 Base-Backbone interact. energy: -1.211 local terms energy: -125.192477 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -32.468 Dist. restrs. and SS energy: 14.277 (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: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -609.533925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.533925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.019868 (E_RNA) where: Base-Base interactions energy: -445.564 where: short stacking energy: -173.070 Base-Backbone interact. energy: -0.001 local terms energy: -164.455611 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -50.131 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: 83 Temperature: 0.950000 Total energy: -620.236898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.236898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.501355 (E_RNA) where: Base-Base interactions energy: -448.615 where: short stacking energy: -171.131 Base-Backbone interact. energy: -0.027 local terms energy: -171.859214 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -52.116 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -560.827272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.827272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.162442 (E_RNA) where: Base-Base interactions energy: -411.114 where: short stacking energy: -154.509 Base-Backbone interact. energy: -0.484 local terms energy: -150.564240 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -589.470911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.470911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.669019 (E_RNA) where: Base-Base interactions energy: -440.210 where: short stacking energy: -170.289 Base-Backbone interact. energy: -0.000 local terms energy: -149.459086 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -51.640 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: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -538.595173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.595173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.919083 (E_RNA) where: Base-Base interactions energy: -399.467 where: short stacking energy: -148.101 Base-Backbone interact. energy: -0.917 local terms energy: -138.535421 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -560.009586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.009586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.346032 (E_RNA) where: Base-Base interactions energy: -412.164 where: short stacking energy: -155.886 Base-Backbone interact. energy: -0.430 local terms energy: -147.752537 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -506.212863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.212863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.806322 (E_RNA) where: Base-Base interactions energy: -367.385 where: short stacking energy: -136.280 Base-Backbone interact. energy: -0.124 local terms energy: -140.297155 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -504.408666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.408666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.752246 (E_RNA) where: Base-Base interactions energy: -374.567 where: short stacking energy: -138.677 Base-Backbone interact. energy: -0.335 local terms energy: -134.850299 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 5.344 (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: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -409.961519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.961519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.184745 (E_RNA) where: Base-Base interactions energy: -313.661 where: short stacking energy: -117.320 Base-Backbone interact. energy: -1.308 local terms energy: -104.215525 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -5.818 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -24.196 Dist. restrs. and SS energy: 9.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -418.729758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.729758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.090927 (E_RNA) where: Base-Base interactions energy: -311.402 where: short stacking energy: -123.355 Base-Backbone interact. energy: 2.413 local terms energy: -122.102691 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 12.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -606.920613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.920613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.539392 (E_RNA) where: Base-Base interactions energy: -436.566 where: short stacking energy: -171.325 Base-Backbone interact. energy: -0.124 local terms energy: -170.850216 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -50.709 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: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -609.985872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.985872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.378018 (E_RNA) where: Base-Base interactions energy: -452.213 where: short stacking energy: -175.544 Base-Backbone interact. energy: -0.278 local terms energy: -157.887045 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -51.528 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: 84 Temperature: 1.000000 Total energy: -600.697327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.697327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.788969 (E_RNA) where: Base-Base interactions energy: -446.047 where: short stacking energy: -171.332 Base-Backbone interact. energy: -0.211 local terms energy: -154.989572 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -552.964206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.964206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.843716 (E_RNA) where: Base-Base interactions energy: -401.500 where: short stacking energy: -154.296 Base-Backbone interact. energy: -0.035 local terms energy: -154.309099 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -572.156790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.156790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.367742 (E_RNA) where: Base-Base interactions energy: -424.515 where: short stacking energy: -160.684 Base-Backbone interact. energy: -0.391 local terms energy: -147.462283 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -44.307 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: 84 Temperature: 1.150000 Total energy: -548.771832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.771832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.522236 (E_RNA) where: Base-Base interactions energy: -402.986 where: short stacking energy: -154.520 Base-Backbone interact. energy: -0.655 local terms energy: -145.880948 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -39.870 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: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -514.980101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.980101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.422766 (E_RNA) where: Base-Base interactions energy: -382.132 where: short stacking energy: -143.039 Base-Backbone interact. energy: 0.443 local terms energy: -136.733993 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -480.100783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.100783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.063228 (E_RNA) where: Base-Base interactions energy: -362.429 where: short stacking energy: -130.127 Base-Backbone interact. energy: -0.264 local terms energy: -120.370083 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -32.750 Dist. restrs. and SS energy: 2.962 (S_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: -444.065286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.065286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.127394 (E_RNA) where: Base-Base interactions energy: -329.761 where: short stacking energy: -123.057 Base-Backbone interact. energy: -0.875 local terms energy: -127.492091 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -32.225 Dist. restrs. and SS energy: 14.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -399.117946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.117946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.379727 (E_RNA) where: Base-Base interactions energy: -307.035 where: short stacking energy: -108.087 Base-Backbone interact. energy: 1.558 local terms energy: -98.902994 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -26.124 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -603.571725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.571725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.825433 (E_RNA) where: Base-Base interactions energy: -439.968 where: short stacking energy: -167.978 Base-Backbone interact. energy: -0.006 local terms energy: -163.850584 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -607.861996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.861996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.007831 (E_RNA) where: Base-Base interactions energy: -441.360 where: short stacking energy: -168.854 Base-Backbone interact. energy: -0.242 local terms energy: -166.406044 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -602.501283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.501283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.537338 (E_RNA) where: Base-Base interactions energy: -454.299 where: short stacking energy: -175.151 Base-Backbone interact. energy: -0.289 local terms energy: -147.949129 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -583.648671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.648671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.082126 (E_RNA) where: Base-Base interactions energy: -423.987 where: short stacking energy: -161.082 Base-Backbone interact. energy: -0.439 local terms energy: -159.977589 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -551.204126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.204126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.293379 (E_RNA) where: Base-Base interactions energy: -412.906 where: short stacking energy: -154.074 Base-Backbone interact. energy: -1.063 local terms energy: -140.324869 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 3.089 (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: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -513.405647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.405647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.344852 (E_RNA) where: Base-Base interactions energy: -373.160 where: short stacking energy: -138.949 Base-Backbone interact. energy: -0.705 local terms energy: -140.480158 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -532.666297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.666297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.349090 (E_RNA) where: Base-Base interactions energy: -401.614 where: short stacking energy: -156.092 Base-Backbone interact. energy: -0.489 local terms energy: -136.246618 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -506.665689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.665689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.275541 (E_RNA) where: Base-Base interactions energy: -376.853 where: short stacking energy: -133.885 Base-Backbone interact. energy: -0.297 local terms energy: -131.125320 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 1.610 (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: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -437.835195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.835195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.056404 (E_RNA) where: Base-Base interactions energy: -332.361 where: short stacking energy: -123.120 Base-Backbone interact. energy: 2.953 local terms energy: -121.647799 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -34.967 Dist. restrs. and SS energy: 13.221 (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: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -393.522493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.522493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.667459 (E_RNA) where: Base-Base interactions energy: -315.603 where: short stacking energy: -114.259 Base-Backbone interact. energy: 3.247 local terms energy: -96.311144 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -26.581 Dist. restrs. and SS energy: 15.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -622.296461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.296461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.739621 (E_RNA) where: Base-Base interactions energy: -450.110 where: short stacking energy: -177.262 Base-Backbone interact. energy: -0.001 local terms energy: -172.628395 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -50.474 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: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -605.875257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.875257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.276269 (E_RNA) where: Base-Base interactions energy: -440.168 where: short stacking energy: -169.259 Base-Backbone interact. energy: -0.003 local terms energy: -166.731354 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -603.916715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.916715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.214203 (E_RNA) where: Base-Base interactions energy: -442.377 where: short stacking energy: -170.734 Base-Backbone interact. energy: -0.000 local terms energy: -161.836602 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -49.637 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: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -575.482185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.482185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.743804 (E_RNA) where: Base-Base interactions energy: -429.415 where: short stacking energy: -165.393 Base-Backbone interact. energy: -0.121 local terms energy: -146.208422 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -47.510 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: 86 Temperature: 1.100000 Total energy: -539.278568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.278568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.449428 (E_RNA) where: Base-Base interactions energy: -419.978 where: short stacking energy: -161.454 Base-Backbone interact. energy: 1.958 local terms energy: -122.429871 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -536.742536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.742536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.559248 (E_RNA) where: Base-Base interactions energy: -398.556 where: short stacking energy: -149.502 Base-Backbone interact. energy: 1.537 local terms energy: -141.540051 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 1.817 (S_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: 86 Temperature: 1.200000 Total energy: -509.389230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.389230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.750808 (E_RNA) where: Base-Base interactions energy: -373.576 where: short stacking energy: -143.433 Base-Backbone interact. energy: 1.959 local terms energy: -140.134601 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 2.362 (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: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -523.959369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.959369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.546695 (E_RNA) where: Base-Base interactions energy: -397.025 where: short stacking energy: -148.013 Base-Backbone interact. energy: -0.295 local terms energy: -128.226527 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 1.587 (S_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: 86 Temperature: 1.300000 Total energy: -450.375092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.375092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.254832 (E_RNA) where: Base-Base interactions energy: -339.643 where: short stacking energy: -129.541 Base-Backbone interact. energy: -1.362 local terms energy: -121.249862 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -32.875 Dist. restrs. and SS energy: 11.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -385.841995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.841995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.389627 (E_RNA) where: Base-Base interactions energy: -293.881 where: short stacking energy: -109.491 Base-Backbone interact. energy: 0.504 local terms energy: -104.013173 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -21.542 Dist. restrs. and SS energy: 11.548 (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: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -619.803500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.803500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.876659 (E_RNA) where: Base-Base interactions energy: -446.979 where: short stacking energy: -173.793 Base-Backbone interact. energy: -0.000 local terms energy: -172.897312 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -602.828692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.828692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.179790 (E_RNA) where: Base-Base interactions energy: -450.447 where: short stacking energy: -173.061 Base-Backbone interact. energy: -0.015 local terms energy: -154.127306 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -599.629366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.629366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.121613 (E_RNA) where: Base-Base interactions energy: -443.573 where: short stacking energy: -175.170 Base-Backbone interact. energy: -0.129 local terms energy: -156.420193 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -49.155 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: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -575.882579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.882579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.366039 (E_RNA) where: Base-Base interactions energy: -433.434 where: short stacking energy: -157.609 Base-Backbone interact. energy: -0.598 local terms energy: -142.333382 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -47.239 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: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -545.812073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.812073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.889820 (E_RNA) where: Base-Base interactions energy: -404.316 where: short stacking energy: -143.626 Base-Backbone interact. energy: 0.781 local terms energy: -143.355034 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -528.064720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.064720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.299521 (E_RNA) where: Base-Base interactions energy: -393.080 where: short stacking energy: -146.335 Base-Backbone interact. energy: 1.946 local terms energy: -138.165891 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -527.622683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.622683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.055959 (E_RNA) where: Base-Base interactions energy: -385.838 where: short stacking energy: -135.456 Base-Backbone interact. energy: 5.025 local terms energy: -147.243153 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -38.754 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: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -524.749376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.749376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.324576 (E_RNA) where: Base-Base interactions energy: -392.695 where: short stacking energy: -146.472 Base-Backbone interact. energy: 1.659 local terms energy: -134.287940 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -39.926 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: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -432.307836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.307836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.831643 (E_RNA) where: Base-Base interactions energy: -329.982 where: short stacking energy: -121.218 Base-Backbone interact. energy: 4.345 local terms energy: -118.194859 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -32.267 Dist. restrs. and SS energy: 11.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -389.914441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.914441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.364635 (E_RNA) where: Base-Base interactions energy: -297.158 where: short stacking energy: -103.503 Base-Backbone interact. energy: -0.908 local terms energy: -97.298934 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -22.381 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -619.104531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.104531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.185321 (E_RNA) where: Base-Base interactions energy: -448.871 where: short stacking energy: -172.081 Base-Backbone interact. energy: -0.001 local terms energy: -170.313261 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -598.362758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.362758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.447338 (E_RNA) where: Base-Base interactions energy: -437.945 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.024 local terms energy: -161.048243 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -604.222990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.222990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.865672 (E_RNA) where: Base-Base interactions energy: -440.116 where: short stacking energy: -170.978 Base-Backbone interact. energy: 0.363 local terms energy: -165.112631 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -49.822 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: 88 Temperature: 1.050000 Total energy: -583.347774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.347774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.860030 (E_RNA) where: Base-Base interactions energy: -429.068 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.534 local terms energy: -154.258125 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -43.987 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: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -539.669402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.669402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.157718 (E_RNA) where: Base-Base interactions energy: -400.081 where: short stacking energy: -146.425 Base-Backbone interact. energy: -0.908 local terms energy: -139.169138 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -38.491 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: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -540.256922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.256922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.257860 (E_RNA) where: Base-Base interactions energy: -405.750 where: short stacking energy: -153.330 Base-Backbone interact. energy: 0.829 local terms energy: -136.337200 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -519.547304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.547304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.926603 (E_RNA) where: Base-Base interactions energy: -375.318 where: short stacking energy: -139.295 Base-Backbone interact. energy: 0.165 local terms energy: -147.773432 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -514.331331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.331331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.577808 (E_RNA) where: Base-Base interactions energy: -392.556 where: short stacking energy: -138.536 Base-Backbone interact. energy: 1.479 local terms energy: -125.501644 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -437.224153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.224153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.541420 (E_RNA) where: Base-Base interactions energy: -331.030 where: short stacking energy: -124.239 Base-Backbone interact. energy: 1.541 local terms energy: -114.052197 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -29.779 Dist. restrs. and SS energy: 6.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -413.497380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.497380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.581751 (E_RNA) where: Base-Base interactions energy: -302.739 where: short stacking energy: -106.083 Base-Backbone interact. energy: 0.148 local terms energy: -114.990925 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -27.228 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -619.192289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.192289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.450789 (E_RNA) where: Base-Base interactions energy: -453.746 where: short stacking energy: -174.406 Base-Backbone interact. energy: -0.837 local terms energy: -164.868162 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -51.184 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: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -603.222522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.222522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.550920 (E_RNA) where: Base-Base interactions energy: -447.466 where: short stacking energy: -172.654 Base-Backbone interact. energy: -0.000 local terms energy: -156.084624 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -589.049992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.049992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.352071 (E_RNA) where: Base-Base interactions energy: -437.928 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.669 local terms energy: -150.754729 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -50.650 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: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -547.857916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.857916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.057562 (E_RNA) where: Base-Base interactions energy: -395.364 where: short stacking energy: -144.602 Base-Backbone interact. energy: -0.393 local terms energy: -152.300135 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -39.683 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: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -572.760305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.760305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.166812 (E_RNA) where: Base-Base interactions energy: -425.024 where: short stacking energy: -160.130 Base-Backbone interact. energy: -0.171 local terms energy: -147.971343 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -542.381807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.381807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.384877 (E_RNA) where: Base-Base interactions energy: -410.602 where: short stacking energy: -152.660 Base-Backbone interact. energy: 0.061 local terms energy: -132.844476 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -526.798700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.798700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.330395 (E_RNA) where: Base-Base interactions energy: -387.381 where: short stacking energy: -143.220 Base-Backbone interact. energy: -0.195 local terms energy: -139.753783 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -530.679842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.679842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.340373 (E_RNA) where: Base-Base interactions energy: -399.557 where: short stacking energy: -149.035 Base-Backbone interact. energy: 0.310 local terms energy: -137.093350 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 5.661 (S_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: -441.012522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.012522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.355825 (E_RNA) where: Base-Base interactions energy: -326.849 where: short stacking energy: -123.640 Base-Backbone interact. energy: -2.741 local terms energy: -115.764968 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -12.699 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -31.450 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -419.247985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.247985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.462320 (E_RNA) where: Base-Base interactions energy: -305.648 where: short stacking energy: -117.851 Base-Backbone interact. energy: -1.094 local terms energy: -120.720059 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -31.676 Dist. restrs. and SS energy: 8.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -608.036863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.036863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.158897 (E_RNA) where: Base-Base interactions energy: -439.305 where: short stacking energy: -172.090 Base-Backbone interact. energy: -0.003 local terms energy: -168.851025 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -48.651 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: 90 Temperature: 0.950000 Total energy: -613.090532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.090532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.188074 (E_RNA) where: Base-Base interactions energy: -449.287 where: short stacking energy: -169.162 Base-Backbone interact. energy: -0.002 local terms energy: -163.899502 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -561.950797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.950797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.001390 (E_RNA) where: Base-Base interactions energy: -409.913 where: short stacking energy: -152.924 Base-Backbone interact. energy: -1.023 local terms energy: -152.065217 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -582.926001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.926001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.442873 (E_RNA) where: Base-Base interactions energy: -439.871 where: short stacking energy: -169.246 Base-Backbone interact. energy: -0.199 local terms energy: -143.373425 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -48.648 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: 90 Temperature: 1.100000 Total energy: -563.759463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.759463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.005369 (E_RNA) where: Base-Base interactions energy: -424.805 where: short stacking energy: -155.804 Base-Backbone interact. energy: 0.560 local terms energy: -139.760842 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -43.548 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -546.610831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.610831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.267440 (E_RNA) where: Base-Base interactions energy: -414.000 where: short stacking energy: -154.779 Base-Backbone interact. energy: 6.133 local terms energy: -139.401096 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -523.472009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.472009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.277983 (E_RNA) where: Base-Base interactions energy: -391.995 where: short stacking energy: -143.267 Base-Backbone interact. energy: 1.214 local terms energy: -134.496914 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -508.785141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.785141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.352602 (E_RNA) where: Base-Base interactions energy: -372.760 where: short stacking energy: -136.983 Base-Backbone interact. energy: -0.988 local terms energy: -137.605032 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 2.567 (S_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: 90 Temperature: 1.300000 Total energy: -447.345894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.345894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.276014 (E_RNA) where: Base-Base interactions energy: -328.569 where: short stacking energy: -118.534 Base-Backbone interact. energy: 3.339 local terms energy: -125.046077 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -28.295 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -408.175058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.175058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.156120 (E_RNA) where: Base-Base interactions energy: -306.008 where: short stacking energy: -117.928 Base-Backbone interact. energy: -0.683 local terms energy: -113.465503 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -29.848 Dist. restrs. and SS energy: 11.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -619.536949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.536949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.884301 (E_RNA) where: Base-Base interactions energy: -453.624 where: short stacking energy: -172.734 Base-Backbone interact. energy: -0.239 local terms energy: -166.020804 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -611.936987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.936987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.022409 (E_RNA) where: Base-Base interactions energy: -437.638 where: short stacking energy: -164.914 Base-Backbone interact. energy: -0.213 local terms energy: -174.171004 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -535.795879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.795879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.134809 (E_RNA) where: Base-Base interactions energy: -394.232 where: short stacking energy: -146.700 Base-Backbone interact. energy: -0.847 local terms energy: -141.055523 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -577.591296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.591296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.760972 (E_RNA) where: Base-Base interactions energy: -426.248 where: short stacking energy: -162.072 Base-Backbone interact. energy: -0.001 local terms energy: -151.512002 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -44.221 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: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -592.692967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.692967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.439664 (E_RNA) where: Base-Base interactions energy: -434.866 where: short stacking energy: -163.326 Base-Backbone interact. energy: -0.002 local terms energy: -158.602756 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -524.508470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.508470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.866997 (E_RNA) where: Base-Base interactions energy: -391.050 where: short stacking energy: -139.601 Base-Backbone interact. energy: -0.150 local terms energy: -138.666932 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 5.359 (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: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -525.085212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.085212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.235606 (E_RNA) where: Base-Base interactions energy: -384.907 where: short stacking energy: -142.672 Base-Backbone interact. energy: -0.683 local terms energy: -140.645376 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -523.298677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.298677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.891259 (E_RNA) where: Base-Base interactions energy: -393.350 where: short stacking energy: -151.938 Base-Backbone interact. energy: -1.821 local terms energy: -128.720246 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -41.651 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: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -473.237566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.237566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.670942 (E_RNA) where: Base-Base interactions energy: -361.524 where: short stacking energy: -136.093 Base-Backbone interact. energy: -0.794 local terms energy: -112.352762 where: bonds (distance) C4'-P energy: -12.241 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -386.237478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.237478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.067387 (E_RNA) where: Base-Base interactions energy: -288.187 where: short stacking energy: -105.859 Base-Backbone interact. energy: -1.479 local terms energy: -109.402096 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -27.304 Dist. restrs. and SS energy: 12.830 (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: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -618.904833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.904833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.061916 (E_RNA) where: Base-Base interactions energy: -450.779 where: short stacking energy: -171.817 Base-Backbone interact. energy: -0.000 local terms energy: -168.282398 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -52.247 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -606.242672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.242672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.395768 (E_RNA) where: Base-Base interactions energy: -439.070 where: short stacking energy: -171.798 Base-Backbone interact. energy: -0.124 local terms energy: -167.201841 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -584.939921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.939921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.255247 (E_RNA) where: Base-Base interactions energy: -431.825 where: short stacking energy: -168.970 Base-Backbone interact. energy: 0.320 local terms energy: -153.749787 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -46.609 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: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -540.414590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.414590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.978545 (E_RNA) where: Base-Base interactions energy: -412.807 where: short stacking energy: -155.474 Base-Backbone interact. energy: 8.866 local terms energy: -137.037572 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -37.182 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: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -584.183397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.183397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.626471 (E_RNA) where: Base-Base interactions energy: -428.723 where: short stacking energy: -163.822 Base-Backbone interact. energy: -0.175 local terms energy: -155.728376 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -521.498911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.498911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.395894 (E_RNA) where: Base-Base interactions energy: -386.169 where: short stacking energy: -143.557 Base-Backbone interact. energy: 2.125 local terms energy: -139.352355 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -41.900 Dist. restrs. and SS energy: 1.897 (S_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: 92 Temperature: 1.200000 Total energy: -519.921486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.921486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.242608 (E_RNA) where: Base-Base interactions energy: -387.581 where: short stacking energy: -144.251 Base-Backbone interact. energy: -0.617 local terms energy: -133.044527 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -519.782272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.782272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.024145 (E_RNA) where: Base-Base interactions energy: -387.380 where: short stacking energy: -146.202 Base-Backbone interact. energy: -0.228 local terms energy: -135.416084 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -500.314752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.314752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.382292 (E_RNA) where: Base-Base interactions energy: -381.132 where: short stacking energy: -142.236 Base-Backbone interact. energy: 3.544 local terms energy: -125.794395 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -430.910670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.910670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.731339 (E_RNA) where: Base-Base interactions energy: -327.727 where: short stacking energy: -122.612 Base-Backbone interact. energy: -0.785 local terms energy: -109.218727 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -28.297 Dist. restrs. and SS energy: 6.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -614.793737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.793737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.030445 (E_RNA) where: Base-Base interactions energy: -452.896 where: short stacking energy: -176.551 Base-Backbone interact. energy: -0.000 local terms energy: -162.134389 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -605.135731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.135731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.313310 (E_RNA) where: Base-Base interactions energy: -455.923 where: short stacking energy: -175.030 Base-Backbone interact. energy: -0.575 local terms energy: -150.596068 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.781 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -586.690808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.690808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.881565 (E_RNA) where: Base-Base interactions energy: -434.058 where: short stacking energy: -164.885 Base-Backbone interact. energy: -0.073 local terms energy: -152.749722 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -46.401 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: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -583.577443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.577443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.292887 (E_RNA) where: Base-Base interactions energy: -425.396 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.033 local terms energy: -158.864402 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -47.291 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: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -531.448764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.448764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.692817 (E_RNA) where: Base-Base interactions energy: -401.580 where: short stacking energy: -149.899 Base-Backbone interact. energy: 2.345 local terms energy: -133.457621 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 1.244 (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: 93 Temperature: 1.150000 Total energy: -531.424119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.424119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.126471 (E_RNA) where: Base-Base interactions energy: -395.542 where: short stacking energy: -147.617 Base-Backbone interact. energy: -0.946 local terms energy: -135.637669 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -40.170 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: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -517.798214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.798214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.077668 (E_RNA) where: Base-Base interactions energy: -392.526 where: short stacking energy: -147.562 Base-Backbone interact. energy: -0.914 local terms energy: -128.638057 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -525.742218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.742218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.457562 (E_RNA) where: Base-Base interactions energy: -380.235 where: short stacking energy: -142.662 Base-Backbone interact. energy: 1.826 local terms energy: -148.048380 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -40.871 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: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -495.950799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.950799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.014776 (E_RNA) where: Base-Base interactions energy: -382.036 where: short stacking energy: -143.076 Base-Backbone interact. energy: -0.628 local terms energy: -117.351302 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -414.956827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.956827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.602562 (E_RNA) where: Base-Base interactions energy: -313.014 where: short stacking energy: -114.695 Base-Backbone interact. energy: -1.283 local terms energy: -114.305569 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -26.311 Dist. restrs. and SS energy: 13.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -611.751536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.751536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.162837 (E_RNA) where: Base-Base interactions energy: -444.122 where: short stacking energy: -171.482 Base-Backbone interact. energy: -0.215 local terms energy: -170.594451 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -35.751 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.769 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -605.233111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.233111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.604651 (E_RNA) where: Base-Base interactions energy: -441.570 where: short stacking energy: -169.911 Base-Backbone interact. energy: -0.419 local terms energy: -163.615465 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -587.680600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.680600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.977659 (E_RNA) where: Base-Base interactions energy: -437.297 where: short stacking energy: -169.664 Base-Backbone interact. energy: -0.015 local terms energy: -150.665668 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -46.577 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: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -594.711722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.711722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.014826 (E_RNA) where: Base-Base interactions energy: -442.520 where: short stacking energy: -168.789 Base-Backbone interact. energy: -0.004 local terms energy: -153.868990 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -542.910988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.910988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.680805 (E_RNA) where: Base-Base interactions energy: -403.915 where: short stacking energy: -150.130 Base-Backbone interact. energy: 0.072 local terms energy: -140.837756 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: 1.770 (S_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: 94 Temperature: 1.150000 Total energy: -523.117349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.117349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.816906 (E_RNA) where: Base-Base interactions energy: -383.038 where: short stacking energy: -136.872 Base-Backbone interact. energy: 2.464 local terms energy: -144.243166 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -38.529 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: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -521.360938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.360938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.963011 (E_RNA) where: Base-Base interactions energy: -380.301 where: short stacking energy: -139.926 Base-Backbone interact. energy: -0.070 local terms energy: -143.591842 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -533.091040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.091040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.077756 (E_RNA) where: Base-Base interactions energy: -394.893 where: short stacking energy: -153.234 Base-Backbone interact. energy: 1.591 local terms energy: -141.775175 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -39.840 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -500.072012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.072012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.616268 (E_RNA) where: Base-Base interactions energy: -374.063 where: short stacking energy: -131.198 Base-Backbone interact. energy: 0.808 local terms energy: -127.361548 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -36.383 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: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -397.555314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.555314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.680271 (E_RNA) where: Base-Base interactions energy: -283.568 where: short stacking energy: -100.449 Base-Backbone interact. energy: -0.635 local terms energy: -124.477174 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -27.667 Dist. restrs. and SS energy: 11.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -608.722157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.722157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.819829 (E_RNA) where: Base-Base interactions energy: -445.466 where: short stacking energy: -171.187 Base-Backbone interact. energy: -0.000 local terms energy: -163.706217 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -609.569297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.569297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.750256 (E_RNA) where: Base-Base interactions energy: -450.081 where: short stacking energy: -173.297 Base-Backbone interact. energy: -0.001 local terms energy: -159.668129 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -51.256 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: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -590.240836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.240836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.335229 (E_RNA) where: Base-Base interactions energy: -432.790 where: short stacking energy: -164.621 Base-Backbone interact. energy: -0.026 local terms energy: -157.519095 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -595.470422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.470422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.750559 (E_RNA) where: Base-Base interactions energy: -437.558 where: short stacking energy: -167.538 Base-Backbone interact. energy: -0.002 local terms energy: -158.304839 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -563.056384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.056384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.805348 (E_RNA) where: Base-Base interactions energy: -413.757 where: short stacking energy: -156.641 Base-Backbone interact. energy: -0.311 local terms energy: -149.736724 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -43.739 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -529.786357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.786357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.131104 (E_RNA) where: Base-Base interactions energy: -395.615 where: short stacking energy: -143.580 Base-Backbone interact. energy: -1.466 local terms energy: -135.050578 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -39.643 Dist. restrs. and SS energy: 2.345 (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: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -500.770590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.770590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.928643 (E_RNA) where: Base-Base interactions energy: -367.562 where: short stacking energy: -136.754 Base-Backbone interact. energy: -0.366 local terms energy: -136.000112 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 3.158 (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: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -528.191627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.191627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.309218 (E_RNA) where: Base-Base interactions energy: -391.697 where: short stacking energy: -153.702 Base-Backbone interact. energy: -1.246 local terms energy: -136.366040 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -523.874531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.874531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.856352 (E_RNA) where: Base-Base interactions energy: -387.839 where: short stacking energy: -143.983 Base-Backbone interact. energy: 2.296 local terms energy: -140.313353 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 1.982 (S_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: 95 Temperature: 1.350000 Total energy: -406.262699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.262699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.168310 (E_RNA) where: Base-Base interactions energy: -303.905 where: short stacking energy: -98.360 Base-Backbone interact. energy: -1.526 local terms energy: -107.736450 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -27.083 Dist. restrs. and SS energy: 6.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -616.862795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.862795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.002559 (E_RNA) where: Base-Base interactions energy: -452.557 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.001 local terms energy: -164.445336 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -611.389457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.389457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.738326 (E_RNA) where: Base-Base interactions energy: -441.256 where: short stacking energy: -172.422 Base-Backbone interact. energy: -0.166 local terms energy: -170.900229 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -601.690544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.690544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.906022 (E_RNA) where: Base-Base interactions energy: -448.403 where: short stacking energy: -172.698 Base-Backbone interact. energy: -0.013 local terms energy: -153.490142 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -51.321 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: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -589.858299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.858299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.943712 (E_RNA) where: Base-Base interactions energy: -439.838 where: short stacking energy: -166.079 Base-Backbone interact. energy: -0.589 local terms energy: -149.517009 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -49.984 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: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -533.737111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.737111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.477458 (E_RNA) where: Base-Base interactions energy: -395.565 where: short stacking energy: -142.293 Base-Backbone interact. energy: -0.834 local terms energy: -141.078318 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -41.269 Dist. restrs. and SS energy: 3.740 (S_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: 96 Temperature: 1.150000 Total energy: -545.127968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.127968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.747887 (E_RNA) where: Base-Base interactions energy: -399.505 where: short stacking energy: -149.556 Base-Backbone interact. energy: -0.305 local terms energy: -145.937272 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -535.589121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.589121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.032609 (E_RNA) where: Base-Base interactions energy: -402.656 where: short stacking energy: -147.469 Base-Backbone interact. energy: 0.365 local terms energy: -133.741292 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -497.542408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.542408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.312325 (E_RNA) where: Base-Base interactions energy: -380.183 where: short stacking energy: -135.421 Base-Backbone interact. energy: 0.960 local terms energy: -121.088654 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -12.699 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -508.607578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.607578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.240392 (E_RNA) where: Base-Base interactions energy: -379.618 where: short stacking energy: -139.114 Base-Backbone interact. energy: 0.434 local terms energy: -130.056681 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -41.535 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: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -389.089651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.089651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.238599 (E_RNA) where: Base-Base interactions energy: -286.560 where: short stacking energy: -100.773 Base-Backbone interact. energy: -1.389 local terms energy: -115.290065 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -29.779 Dist. restrs. and SS energy: 14.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -613.553975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.553975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.644551 (E_RNA) where: Base-Base interactions energy: -450.159 where: short stacking energy: -178.411 Base-Backbone interact. energy: -0.280 local terms energy: -163.206217 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -607.836185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.836185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.138704 (E_RNA) where: Base-Base interactions energy: -448.874 where: short stacking energy: -172.432 Base-Backbone interact. energy: -0.042 local terms energy: -160.234504 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -51.848 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -604.664210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.664210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.839557 (E_RNA) where: Base-Base interactions energy: -439.378 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.045 local terms energy: -166.606631 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -588.409915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.409915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.313883 (E_RNA) where: Base-Base interactions energy: -438.060 where: short stacking energy: -167.807 Base-Backbone interact. energy: -0.002 local terms energy: -151.252035 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -553.072065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.072065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.157212 (E_RNA) where: Base-Base interactions energy: -405.978 where: short stacking energy: -148.662 Base-Backbone interact. energy: -0.120 local terms energy: -150.059313 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -39.306 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: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -550.259502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.259502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.576773 (E_RNA) where: Base-Base interactions energy: -413.480 where: short stacking energy: -149.776 Base-Backbone interact. energy: -0.074 local terms energy: -137.022942 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -38.218 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: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -533.241886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.241886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.205204 (E_RNA) where: Base-Base interactions energy: -403.155 where: short stacking energy: -155.243 Base-Backbone interact. energy: 1.173 local terms energy: -132.223134 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -37.302 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: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -529.024150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.024150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.666914 (E_RNA) where: Base-Base interactions energy: -398.469 where: short stacking energy: -148.545 Base-Backbone interact. energy: -0.803 local terms energy: -131.395707 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 1.643 (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: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -504.125179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.125179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.217132 (E_RNA) where: Base-Base interactions energy: -383.100 where: short stacking energy: -151.791 Base-Backbone interact. energy: -0.469 local terms energy: -121.647450 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -394.431975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.431975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.006475 (E_RNA) where: Base-Base interactions energy: -305.061 where: short stacking energy: -108.417 Base-Backbone interact. energy: -1.241 local terms energy: -98.704820 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -28.663 Dist. restrs. and SS energy: 10.574 (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: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -623.334390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.334390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.560027 (E_RNA) where: Base-Base interactions energy: -456.975 where: short stacking energy: -177.455 Base-Backbone interact. energy: -0.002 local terms energy: -166.582888 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -50.861 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: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -610.751216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.751216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.087215 (E_RNA) where: Base-Base interactions energy: -450.364 where: short stacking energy: -172.390 Base-Backbone interact. energy: -0.008 local terms energy: -160.715482 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -49.813 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: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -594.907524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.907524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.994982 (E_RNA) where: Base-Base interactions energy: -444.454 where: short stacking energy: -165.644 Base-Backbone interact. energy: -0.000 local terms energy: -150.540284 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -587.527045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.527045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.238225 (E_RNA) where: Base-Base interactions energy: -435.484 where: short stacking energy: -168.704 Base-Backbone interact. energy: -0.248 local terms energy: -152.506306 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -544.437915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.437915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.237284 (E_RNA) where: Base-Base interactions energy: -398.795 where: short stacking energy: -150.680 Base-Backbone interact. energy: -0.007 local terms energy: -146.435611 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: 0.799 (S_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: 98 Temperature: 1.150000 Total energy: -535.439594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.439594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.527456 (E_RNA) where: Base-Base interactions energy: -394.188 where: short stacking energy: -143.419 Base-Backbone interact. energy: -0.052 local terms energy: -143.287516 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -525.738600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.738600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.096718 (E_RNA) where: Base-Base interactions energy: -383.315 where: short stacking energy: -143.985 Base-Backbone interact. energy: 0.323 local terms energy: -145.105702 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -39.132 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -518.135495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.135495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.770877 (E_RNA) where: Base-Base interactions energy: -414.096 where: short stacking energy: -154.149 Base-Backbone interact. energy: 1.590 local terms energy: -106.265217 where: bonds (distance) C4'-P energy: -9.301 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -513.680970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.680970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.105466 (E_RNA) where: Base-Base interactions energy: -378.735 where: short stacking energy: -136.122 Base-Backbone interact. energy: 1.726 local terms energy: -138.097014 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -41.552 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: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -399.281329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.281329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.740325 (E_RNA) where: Base-Base interactions energy: -302.492 where: short stacking energy: -114.974 Base-Backbone interact. energy: -2.357 local terms energy: -108.891335 where: bonds (distance) C4'-P energy: -11.142 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -31.473 Dist. restrs. and SS energy: 14.459 (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: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -615.797555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.797555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.036360 (E_RNA) where: Base-Base interactions energy: -450.709 where: short stacking energy: -178.188 Base-Backbone interact. energy: -0.156 local terms energy: -166.816189 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -611.199348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.199348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.505694 (E_RNA) where: Base-Base interactions energy: -447.985 where: short stacking energy: -172.020 Base-Backbone interact. energy: -0.000 local terms energy: -165.060647 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -605.531632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.531632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.800292 (E_RNA) where: Base-Base interactions energy: -441.257 where: short stacking energy: -171.230 Base-Backbone interact. energy: -0.082 local terms energy: -164.460984 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -589.602428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.602428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.202582 (E_RNA) where: Base-Base interactions energy: -437.949 where: short stacking energy: -171.300 Base-Backbone interact. energy: -0.000 local terms energy: -152.781883 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -554.242764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.242764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.606510 (E_RNA) where: Base-Base interactions energy: -405.992 where: short stacking energy: -151.978 Base-Backbone interact. energy: -0.051 local terms energy: -148.564021 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -42.274 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: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -527.550140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.550140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.820375 (E_RNA) where: Base-Base interactions energy: -386.761 where: short stacking energy: -140.827 Base-Backbone interact. energy: 0.747 local terms energy: -144.806081 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 3.270 (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: 99 Temperature: 1.200000 Total energy: -539.823318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.823318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.020216 (E_RNA) where: Base-Base interactions energy: -406.267 where: short stacking energy: -149.040 Base-Backbone interact. energy: 0.493 local terms energy: -137.245871 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -526.082756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.082756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.548176 (E_RNA) where: Base-Base interactions energy: -397.459 where: short stacking energy: -146.110 Base-Backbone interact. energy: -0.320 local terms energy: -128.768843 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -40.013 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: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -521.917355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.917355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.833353 (E_RNA) where: Base-Base interactions energy: -398.483 where: short stacking energy: -143.699 Base-Backbone interact. energy: -0.888 local terms energy: -123.462619 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -41.202 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: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -398.191927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.191927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.214481 (E_RNA) where: Base-Base interactions energy: -301.939 where: short stacking energy: -120.933 Base-Backbone interact. energy: 0.804 local terms energy: -111.079453 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -7.194 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 14.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -614.886443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.886443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.124052 (E_RNA) where: Base-Base interactions energy: -448.310 where: short stacking energy: -170.236 Base-Backbone interact. energy: -0.002 local terms energy: -166.812179 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -50.021 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: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -604.925485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.925485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.397361 (E_RNA) where: Base-Base interactions energy: -448.926 where: short stacking energy: -177.820 Base-Backbone interact. energy: -0.015 local terms energy: -156.776651 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -608.555966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.555966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.897940 (E_RNA) where: Base-Base interactions energy: -446.622 where: short stacking energy: -170.636 Base-Backbone interact. energy: -0.000 local terms energy: -162.275486 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -50.052 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: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -593.061384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.061384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.577267 (E_RNA) where: Base-Base interactions energy: -435.933 where: short stacking energy: -166.827 Base-Backbone interact. energy: -0.000 local terms energy: -157.643532 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -51.222 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: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -553.117196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.117196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.940454 (E_RNA) where: Base-Base interactions energy: -404.078 where: short stacking energy: -149.385 Base-Backbone interact. energy: -0.021 local terms energy: -149.841637 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -38.877 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: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -526.496889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.496889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.685271 (E_RNA) where: Base-Base interactions energy: -394.926 where: short stacking energy: -145.204 Base-Backbone interact. energy: 0.858 local terms energy: -133.617528 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -38.766 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: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -531.681348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.681348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.085297 (E_RNA) where: Base-Base interactions energy: -403.578 where: short stacking energy: -152.713 Base-Backbone interact. energy: -1.242 local terms energy: -127.264793 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -537.572070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.572070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.470812 (E_RNA) where: Base-Base interactions energy: -405.662 where: short stacking energy: -146.003 Base-Backbone interact. energy: 2.912 local terms energy: -135.720128 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -39.718 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: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -519.476833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.476833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.484683 (E_RNA) where: Base-Base interactions energy: -386.081 where: short stacking energy: -144.875 Base-Backbone interact. energy: -2.190 local terms energy: -132.213539 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -384.173974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.173974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.677350 (E_RNA) where: Base-Base interactions energy: -293.146 where: short stacking energy: -108.638 Base-Backbone interact. energy: 2.116 local terms energy: -100.647898 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -25.047 Dist. restrs. and SS energy: 7.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -618.764613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.764613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.916390 (E_RNA) where: Base-Base interactions energy: -450.777 where: short stacking energy: -172.940 Base-Backbone interact. energy: -0.003 local terms energy: -168.954645 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -615.616109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.616109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.707602 (E_RNA) where: Base-Base interactions energy: -448.725 where: short stacking energy: -168.622 Base-Backbone interact. energy: -0.005 local terms energy: -166.976985 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -600.914044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.914044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.167406 (E_RNA) where: Base-Base interactions energy: -436.379 where: short stacking energy: -168.658 Base-Backbone interact. energy: -0.000 local terms energy: -164.787656 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -596.359268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.359268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.625357 (E_RNA) where: Base-Base interactions energy: -440.088 where: short stacking energy: -172.092 Base-Backbone interact. energy: -0.238 local terms energy: -156.298657 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -544.852553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.852553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.337703 (E_RNA) where: Base-Base interactions energy: -408.644 where: short stacking energy: -144.521 Base-Backbone interact. energy: 1.145 local terms energy: -137.838017 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -38.322 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: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -542.999207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.999207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.625298 (E_RNA) where: Base-Base interactions energy: -393.764 where: short stacking energy: -144.161 Base-Backbone interact. energy: 1.153 local terms energy: -151.014072 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -39.614 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: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -527.659062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.659062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.373374 (E_RNA) where: Base-Base interactions energy: -392.896 where: short stacking energy: -136.930 Base-Backbone interact. energy: 0.159 local terms energy: -136.636048 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 1.714 (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: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -519.302741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.302741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.433804 (E_RNA) where: Base-Base interactions energy: -376.956 where: short stacking energy: -136.723 Base-Backbone interact. energy: -1.398 local terms energy: -142.080423 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -36.889 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: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -517.239851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.239851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.920614 (E_RNA) where: Base-Base interactions energy: -385.388 where: short stacking energy: -143.517 Base-Backbone interact. energy: 0.427 local terms energy: -132.959858 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -382.895715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.895715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.147024 (E_RNA) where: Base-Base interactions energy: -291.942 where: short stacking energy: -108.276 Base-Backbone interact. energy: -0.373 local terms energy: -103.831992 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -30.884 Dist. restrs. and SS energy: 13.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -614.976007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.976007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.078079 (E_RNA) where: Base-Base interactions energy: -453.580 where: short stacking energy: -175.855 Base-Backbone interact. energy: -0.003 local terms energy: -161.494677 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -616.090700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.090700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.235552 (E_RNA) where: Base-Base interactions energy: -452.325 where: short stacking energy: -171.394 Base-Backbone interact. energy: -0.001 local terms energy: -164.418116 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -599.475059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.475059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.996394 (E_RNA) where: Base-Base interactions energy: -433.131 where: short stacking energy: -168.433 Base-Backbone interact. energy: -0.001 local terms energy: -166.864485 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -47.837 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: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -596.973279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.973279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.786689 (E_RNA) where: Base-Base interactions energy: -436.262 where: short stacking energy: -168.649 Base-Backbone interact. energy: -0.900 local terms energy: -161.791940 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -545.603644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.603644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.259378 (E_RNA) where: Base-Base interactions energy: -410.605 where: short stacking energy: -153.389 Base-Backbone interact. energy: -0.844 local terms energy: -137.810554 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -41.233 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -559.493532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.493532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.648286 (E_RNA) where: Base-Base interactions energy: -412.348 where: short stacking energy: -149.605 Base-Backbone interact. energy: -0.014 local terms energy: -147.286516 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -530.087934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.087934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.374932 (E_RNA) where: Base-Base interactions energy: -396.667 where: short stacking energy: -147.146 Base-Backbone interact. energy: 1.117 local terms energy: -135.824342 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -39.440 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: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -526.995943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.995943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.003972 (E_RNA) where: Base-Base interactions energy: -386.239 where: short stacking energy: -139.026 Base-Backbone interact. energy: -0.410 local terms energy: -141.355315 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -529.729552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.729552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.617617 (E_RNA) where: Base-Base interactions energy: -393.828 where: short stacking energy: -137.691 Base-Backbone interact. energy: 0.131 local terms energy: -136.920267 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -383.697257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.697257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.596569 (E_RNA) where: Base-Base interactions energy: -283.240 where: short stacking energy: -96.745 Base-Backbone interact. energy: -2.146 local terms energy: -119.210838 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -29.178 Dist. restrs. and SS energy: 20.899 (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: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -618.094614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.094614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.465552 (E_RNA) where: Base-Base interactions energy: -451.839 where: short stacking energy: -173.316 Base-Backbone interact. energy: -0.002 local terms energy: -166.624356 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -604.883496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.883496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.283253 (E_RNA) where: Base-Base interactions energy: -447.449 where: short stacking energy: -173.862 Base-Backbone interact. energy: -0.001 local terms energy: -158.263593 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -606.963492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.963492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.221224 (E_RNA) where: Base-Base interactions energy: -442.716 where: short stacking energy: -165.842 Base-Backbone interact. energy: -0.212 local terms energy: -164.472602 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -603.894573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.894573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.270134 (E_RNA) where: Base-Base interactions energy: -443.511 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.002 local terms energy: -161.608062 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -554.991122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.991122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.657255 (E_RNA) where: Base-Base interactions energy: -410.486 where: short stacking energy: -159.219 Base-Backbone interact. energy: -1.333 local terms energy: -143.837812 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -37.984 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: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -535.087010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.087010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.493298 (E_RNA) where: Base-Base interactions energy: -399.346 where: short stacking energy: -142.766 Base-Backbone interact. energy: 5.767 local terms energy: -141.914180 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -39.599 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: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -554.080515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.080515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.543171 (E_RNA) where: Base-Base interactions energy: -419.940 where: short stacking energy: -160.547 Base-Backbone interact. energy: 0.115 local terms energy: -134.717843 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -523.604843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.604843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.022294 (E_RNA) where: Base-Base interactions energy: -387.305 where: short stacking energy: -139.109 Base-Backbone interact. energy: 5.482 local terms energy: -142.199722 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -528.449518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.449518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.294137 (E_RNA) where: Base-Base interactions energy: -397.670 where: short stacking energy: -149.191 Base-Backbone interact. energy: 0.527 local terms energy: -132.150659 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -371.088714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.088714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.805672 (E_RNA) where: Base-Base interactions energy: -284.114 where: short stacking energy: -103.608 Base-Backbone interact. energy: -1.188 local terms energy: -94.503447 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -20.623 Dist. restrs. and SS energy: 8.717 (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: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -610.987793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.987793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.045118 (E_RNA) where: Base-Base interactions energy: -451.766 where: short stacking energy: -171.734 Base-Backbone interact. energy: -0.022 local terms energy: -159.257356 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -615.869192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.869192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.989733 (E_RNA) where: Base-Base interactions energy: -452.355 where: short stacking energy: -170.409 Base-Backbone interact. energy: -0.671 local terms energy: -162.963102 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -52.134 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -586.437886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.437886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.846124 (E_RNA) where: Base-Base interactions energy: -432.204 where: short stacking energy: -167.686 Base-Backbone interact. energy: -0.870 local terms energy: -155.730861 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.958 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -599.268487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.268487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.732175 (E_RNA) where: Base-Base interactions energy: -437.917 where: short stacking energy: -168.576 Base-Backbone interact. energy: -0.004 local terms energy: -161.811290 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -51.864 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: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -540.396258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.396258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.684299 (E_RNA) where: Base-Base interactions energy: -409.321 where: short stacking energy: -153.218 Base-Backbone interact. energy: 0.367 local terms energy: -134.730769 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -535.143525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.143525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.907740 (E_RNA) where: Base-Base interactions energy: -394.278 where: short stacking energy: -147.697 Base-Backbone interact. energy: -0.990 local terms energy: -141.639516 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: 1.764 (S_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: -558.487518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.487518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.669146 (E_RNA) where: Base-Base interactions energy: -409.460 where: short stacking energy: -150.031 Base-Backbone interact. energy: -0.001 local terms energy: -149.207798 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -41.804 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -532.595699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.595699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.085842 (E_RNA) where: Base-Base interactions energy: -391.500 where: short stacking energy: -147.966 Base-Backbone interact. energy: 2.191 local terms energy: -145.616016 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -510.774182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.774182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.414724 (E_RNA) where: Base-Base interactions energy: -379.860 where: short stacking energy: -146.331 Base-Backbone interact. energy: 0.845 local terms energy: -137.399348 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -388.149080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.149080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.391222 (E_RNA) where: Base-Base interactions energy: -287.048 where: short stacking energy: -103.598 Base-Backbone interact. energy: -0.434 local terms energy: -124.909686 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -29.681 Dist. restrs. and SS energy: 24.242 (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: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -606.084975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.084975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.304928 (E_RNA) where: Base-Base interactions energy: -442.501 where: short stacking energy: -170.264 Base-Backbone interact. energy: -0.497 local terms energy: -163.598425 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -600.428460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.428460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.925205 (E_RNA) where: Base-Base interactions energy: -440.078 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.001 local terms energy: -160.845607 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -47.675 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: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -593.262789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.262789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.566361 (E_RNA) where: Base-Base interactions energy: -432.126 where: short stacking energy: -169.836 Base-Backbone interact. energy: -0.225 local terms energy: -163.206369 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.991 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -599.111334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.111334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.311980 (E_RNA) where: Base-Base interactions energy: -433.999 where: short stacking energy: -170.070 Base-Backbone interact. energy: -0.002 local terms energy: -166.088725 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -537.115917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.115917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.990809 (E_RNA) where: Base-Base interactions energy: -398.916 where: short stacking energy: -144.626 Base-Backbone interact. energy: -0.332 local terms energy: -138.741995 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -38.400 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: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -564.954087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.954087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.393459 (E_RNA) where: Base-Base interactions energy: -425.675 where: short stacking energy: -156.712 Base-Backbone interact. energy: -0.004 local terms energy: -139.714302 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -47.476 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: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -524.464435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.464435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.455350 (E_RNA) where: Base-Base interactions energy: -398.498 where: short stacking energy: -148.295 Base-Backbone interact. energy: 0.167 local terms energy: -128.123916 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 1.991 (S_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: 105 Temperature: 1.250000 Total energy: -535.176006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.176006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.209500 (E_RNA) where: Base-Base interactions energy: -398.946 where: short stacking energy: -151.263 Base-Backbone interact. energy: 0.346 local terms energy: -140.610428 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -510.225195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.225195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.365730 (E_RNA) where: Base-Base interactions energy: -386.620 where: short stacking energy: -146.926 Base-Backbone interact. energy: -0.354 local terms energy: -126.391337 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -368.537076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.537076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.521472 (E_RNA) where: Base-Base interactions energy: -279.228 where: short stacking energy: -108.370 Base-Backbone interact. energy: -1.307 local terms energy: -107.985900 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -22.583 Dist. restrs. and SS energy: 19.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -605.900017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.900017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.699293 (E_RNA) where: Base-Base interactions energy: -445.154 where: short stacking energy: -168.035 Base-Backbone interact. energy: -0.296 local terms energy: -161.604929 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -604.282501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.282501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.449132 (E_RNA) where: Base-Base interactions energy: -437.248 where: short stacking energy: -167.092 Base-Backbone interact. energy: -0.001 local terms energy: -167.200179 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -599.897647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.897647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.266093 (E_RNA) where: Base-Base interactions energy: -441.534 where: short stacking energy: -167.120 Base-Backbone interact. energy: -0.002 local terms energy: -158.730612 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -49.424 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: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -602.777287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.777287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.983663 (E_RNA) where: Base-Base interactions energy: -439.674 where: short stacking energy: -167.850 Base-Backbone interact. energy: -0.043 local terms energy: -163.795784 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -576.862283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.862283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.013820 (E_RNA) where: Base-Base interactions energy: -421.926 where: short stacking energy: -157.968 Base-Backbone interact. energy: -0.001 local terms energy: -155.086373 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -525.830011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.830011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.686635 (E_RNA) where: Base-Base interactions energy: -391.762 where: short stacking energy: -143.333 Base-Backbone interact. energy: 0.204 local terms energy: -135.128313 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -535.393322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.393322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.026326 (E_RNA) where: Base-Base interactions energy: -403.204 where: short stacking energy: -152.406 Base-Backbone interact. energy: 1.022 local terms energy: -135.843707 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 2.633 (S_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: -508.915077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.915077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.598351 (E_RNA) where: Base-Base interactions energy: -382.726 where: short stacking energy: -149.325 Base-Backbone interact. energy: -0.694 local terms energy: -128.178942 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -503.020393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.020393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.864389 (E_RNA) where: Base-Base interactions energy: -384.088 where: short stacking energy: -146.901 Base-Backbone interact. energy: -0.230 local terms energy: -119.546923 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -38.872 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: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -379.880846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.880846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.569254 (E_RNA) where: Base-Base interactions energy: -288.743 where: short stacking energy: -108.785 Base-Backbone interact. energy: 0.845 local terms energy: -107.671207 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -28.370 Dist. restrs. and SS energy: 15.688 (S_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: 107 Temperature: 0.900000 Total energy: -606.642897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.642897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.827270 (E_RNA) where: Base-Base interactions energy: -444.482 where: short stacking energy: -174.585 Base-Backbone interact. energy: -0.002 local terms energy: -162.589605 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -607.231601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.231601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.708794 (E_RNA) where: Base-Base interactions energy: -445.759 where: short stacking energy: -176.599 Base-Backbone interact. energy: -0.006 local terms energy: -161.944019 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -606.366175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.366175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.640872 (E_RNA) where: Base-Base interactions energy: -445.228 where: short stacking energy: -175.157 Base-Backbone interact. energy: -0.164 local terms energy: -161.249085 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -47.653 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: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -583.066043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.066043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.411661 (E_RNA) where: Base-Base interactions energy: -434.921 where: short stacking energy: -164.668 Base-Backbone interact. energy: -0.077 local terms energy: -148.414175 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -48.725 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: 107 Temperature: 1.100000 Total energy: -584.331774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.331774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.653612 (E_RNA) where: Base-Base interactions energy: -437.740 where: short stacking energy: -166.029 Base-Backbone interact. energy: -0.004 local terms energy: -147.444950 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -541.785878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.785878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.957388 (E_RNA) where: Base-Base interactions energy: -402.529 where: short stacking energy: -149.641 Base-Backbone interact. energy: 2.083 local terms energy: -142.511774 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: 1.172 (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: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -526.894695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.894695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.595889 (E_RNA) where: Base-Base interactions energy: -386.849 where: short stacking energy: -142.855 Base-Backbone interact. energy: -1.092 local terms energy: -139.654345 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -524.104165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.104165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.861672 (E_RNA) where: Base-Base interactions energy: -386.148 where: short stacking energy: -147.672 Base-Backbone interact. energy: 1.441 local terms energy: -140.155305 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -41.501 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: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -510.068561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.068561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.571511 (E_RNA) where: Base-Base interactions energy: -402.474 where: short stacking energy: -145.503 Base-Backbone interact. energy: 2.399 local terms energy: -110.496876 where: bonds (distance) C4'-P energy: -7.204 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -365.328747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.328747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.845066 (E_RNA) where: Base-Base interactions energy: -281.246 where: short stacking energy: -112.660 Base-Backbone interact. energy: -0.317 local terms energy: -102.281463 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -27.581 Dist. restrs. and SS energy: 18.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -605.377882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.377882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.723398 (E_RNA) where: Base-Base interactions energy: -435.631 where: short stacking energy: -167.653 Base-Backbone interact. energy: -0.001 local terms energy: -170.551537 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -602.279795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.279795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.550444 (E_RNA) where: Base-Base interactions energy: -439.665 where: short stacking energy: -173.282 Base-Backbone interact. energy: -0.020 local terms energy: -163.925196 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -594.803369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.803369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.909569 (E_RNA) where: Base-Base interactions energy: -441.384 where: short stacking energy: -171.924 Base-Backbone interact. energy: -0.007 local terms energy: -153.518399 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -599.668337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.668337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.839904 (E_RNA) where: Base-Base interactions energy: -436.692 where: short stacking energy: -167.399 Base-Backbone interact. energy: -0.002 local terms energy: -163.145921 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -588.240734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.240734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.570061 (E_RNA) where: Base-Base interactions energy: -426.300 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.002 local terms energy: -162.803929 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -546.843248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.843248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.391513 (E_RNA) where: Base-Base interactions energy: -409.347 where: short stacking energy: -149.417 Base-Backbone interact. energy: 3.169 local terms energy: -141.666951 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -38.514 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -538.014630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.014630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.451290 (E_RNA) where: Base-Base interactions energy: -401.300 where: short stacking energy: -150.416 Base-Backbone interact. energy: -0.103 local terms energy: -137.047972 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -41.480 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: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -513.616290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.616290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.549161 (E_RNA) where: Base-Base interactions energy: -393.624 where: short stacking energy: -138.839 Base-Backbone interact. energy: -0.049 local terms energy: -121.875885 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -505.781756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.781756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.634185 (E_RNA) where: Base-Base interactions energy: -371.887 where: short stacking energy: -135.646 Base-Backbone interact. energy: -0.448 local terms energy: -134.299487 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -395.438712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.438712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.896489 (E_RNA) where: Base-Base interactions energy: -318.420 where: short stacking energy: -111.272 Base-Backbone interact. energy: 0.329 local terms energy: -90.805384 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -10.075 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -32.224 Dist. restrs. and SS energy: 13.458 (S_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: -612.974445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.974445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.057545 (E_RNA) where: Base-Base interactions energy: -448.260 where: short stacking energy: -171.626 Base-Backbone interact. energy: -0.042 local terms energy: -166.728281 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.973 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -601.059049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.059049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.524197 (E_RNA) where: Base-Base interactions energy: -443.055 where: short stacking energy: -169.794 Base-Backbone interact. energy: 0.133 local terms energy: -158.734378 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -606.173123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.173123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.525435 (E_RNA) where: Base-Base interactions energy: -445.175 where: short stacking energy: -171.572 Base-Backbone interact. energy: -0.001 local terms energy: -161.349793 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -46.565 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: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -591.882748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.882748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.088591 (E_RNA) where: Base-Base interactions energy: -436.131 where: short stacking energy: -172.041 Base-Backbone interact. energy: -0.313 local terms energy: -156.205288 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -587.013655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.013655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.182237 (E_RNA) where: Base-Base interactions energy: -427.526 where: short stacking energy: -162.013 Base-Backbone interact. energy: -0.157 local terms energy: -159.499460 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -49.654 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: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -551.504337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.504337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.092166 (E_RNA) where: Base-Base interactions energy: -408.213 where: short stacking energy: -147.386 Base-Backbone interact. energy: 1.283 local terms energy: -145.162603 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -41.146 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -533.030750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.030750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.304411 (E_RNA) where: Base-Base interactions energy: -389.448 where: short stacking energy: -147.859 Base-Backbone interact. energy: 1.824 local terms energy: -146.681093 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -526.531569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.531569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.633788 (E_RNA) where: Base-Base interactions energy: -393.704 where: short stacking energy: -141.692 Base-Backbone interact. energy: -0.288 local terms energy: -136.640853 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 4.102 (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: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -514.954008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.954008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.918059 (E_RNA) where: Base-Base interactions energy: -389.556 where: short stacking energy: -141.147 Base-Backbone interact. energy: -0.025 local terms energy: -130.336523 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -391.351625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.351625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.736837 (E_RNA) where: Base-Base interactions energy: -300.964 where: short stacking energy: -102.387 Base-Backbone interact. energy: -1.131 local terms energy: -108.641667 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -28.129 Dist. restrs. and SS energy: 19.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -602.045009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.045009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.406111 (E_RNA) where: Base-Base interactions energy: -441.460 where: short stacking energy: -175.475 Base-Backbone interact. energy: -0.042 local terms energy: -160.903669 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -605.668041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.668041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.199812 (E_RNA) where: Base-Base interactions energy: -444.958 where: short stacking energy: -175.420 Base-Backbone interact. energy: -0.001 local terms energy: -163.770422 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.530 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -598.442976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.442976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.645051 (E_RNA) where: Base-Base interactions energy: -434.690 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.002 local terms energy: -164.855643 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -602.000317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.000317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.240520 (E_RNA) where: Base-Base interactions energy: -447.144 where: short stacking energy: -173.801 Base-Backbone interact. energy: -0.240 local terms energy: -154.856715 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -588.584541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.584541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.801139 (E_RNA) where: Base-Base interactions energy: -443.579 where: short stacking energy: -167.064 Base-Backbone interact. energy: 0.539 local terms energy: -145.761248 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -548.458650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.458650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.960482 (E_RNA) where: Base-Base interactions energy: -402.891 where: short stacking energy: -150.181 Base-Backbone interact. energy: 1.457 local terms energy: -148.526662 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 1.502 (S_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: 110 Temperature: 1.200000 Total energy: -528.925504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.925504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.607222 (E_RNA) where: Base-Base interactions energy: -401.372 where: short stacking energy: -144.505 Base-Backbone interact. energy: 0.862 local terms energy: -129.096758 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -518.886145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.886145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.338881 (E_RNA) where: Base-Base interactions energy: -387.684 where: short stacking energy: -147.639 Base-Backbone interact. energy: -0.824 local terms energy: -131.831082 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 1.453 (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: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -527.757028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.757028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.821991 (E_RNA) where: Base-Base interactions energy: -384.952 where: short stacking energy: -145.129 Base-Backbone interact. energy: -0.003 local terms energy: -145.866563 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -42.967 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -386.113751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.113751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.447821 (E_RNA) where: Base-Base interactions energy: -310.576 where: short stacking energy: -108.485 Base-Backbone interact. energy: 4.812 local terms energy: -95.683697 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -25.757 Dist. restrs. and SS energy: 15.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -608.294685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.294685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.526360 (E_RNA) where: Base-Base interactions energy: -447.300 where: short stacking energy: -174.025 Base-Backbone interact. energy: -0.144 local terms energy: -161.448291 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -599.795027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.795027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.096926 (E_RNA) where: Base-Base interactions energy: -444.638 where: short stacking energy: -166.466 Base-Backbone interact. energy: -0.003 local terms energy: -156.749063 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -594.094509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.094509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.196883 (E_RNA) where: Base-Base interactions energy: -443.758 where: short stacking energy: -170.937 Base-Backbone interact. energy: -0.006 local terms energy: -151.595908 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -591.649990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.649990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.173312 (E_RNA) where: Base-Base interactions energy: -432.069 where: short stacking energy: -162.868 Base-Backbone interact. energy: -0.156 local terms energy: -159.948119 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -51.875 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: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -584.570150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.570150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.102757 (E_RNA) where: Base-Base interactions energy: -428.739 where: short stacking energy: -161.681 Base-Backbone interact. energy: -0.281 local terms energy: -156.124797 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -52.646 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -539.387248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.387248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.864593 (E_RNA) where: Base-Base interactions energy: -402.897 where: short stacking energy: -147.954 Base-Backbone interact. energy: 1.462 local terms energy: -138.430124 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -40.839 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: 111 Temperature: 1.200000 Total energy: -525.580698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.580698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.168544 (E_RNA) where: Base-Base interactions energy: -400.004 where: short stacking energy: -151.408 Base-Backbone interact. energy: 1.878 local terms energy: -130.647514 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -528.933337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.933337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.501192 (E_RNA) where: Base-Base interactions energy: -390.889 where: short stacking energy: -143.721 Base-Backbone interact. energy: 2.041 local terms energy: -140.652831 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -38.516 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: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -509.911754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.911754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.286702 (E_RNA) where: Base-Base interactions energy: -394.750 where: short stacking energy: -152.170 Base-Backbone interact. energy: 0.021 local terms energy: -117.557733 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -458.906594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.906594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.030692 (E_RNA) where: Base-Base interactions energy: -352.773 where: short stacking energy: -131.733 Base-Backbone interact. energy: 0.189 local terms energy: -112.446445 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -34.092 Dist. restrs. and SS energy: 6.124 (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: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -606.451944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.451944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.240296 (E_RNA) where: Base-Base interactions energy: -447.781 where: short stacking energy: -173.547 Base-Backbone interact. energy: -0.007 local terms energy: -159.615334 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -605.275354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.275354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.695713 (E_RNA) where: Base-Base interactions energy: -452.171 where: short stacking energy: -179.115 Base-Backbone interact. energy: -0.004 local terms energy: -153.520759 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -603.690768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.690768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.767307 (E_RNA) where: Base-Base interactions energy: -443.885 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.000 local terms energy: -159.881805 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -52.297 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -587.294811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.294811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.614748 (E_RNA) where: Base-Base interactions energy: -435.019 where: short stacking energy: -167.064 Base-Backbone interact. energy: -0.006 local terms energy: -152.589486 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -587.982133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.982133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.586823 (E_RNA) where: Base-Base interactions energy: -434.505 where: short stacking energy: -165.840 Base-Backbone interact. energy: -0.403 local terms energy: -153.678992 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -51.344 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: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -552.958958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.958958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.257220 (E_RNA) where: Base-Base interactions energy: -404.552 where: short stacking energy: -153.114 Base-Backbone interact. energy: -0.618 local terms energy: -148.087903 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -524.418468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.418468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.533565 (E_RNA) where: Base-Base interactions energy: -404.230 where: short stacking energy: -144.721 Base-Backbone interact. energy: -0.789 local terms energy: -119.513921 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -515.131336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.131336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.130171 (E_RNA) where: Base-Base interactions energy: -390.501 where: short stacking energy: -142.886 Base-Backbone interact. energy: -0.903 local terms energy: -124.726744 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -39.027 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: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -501.277638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.277638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.713752 (E_RNA) where: Base-Base interactions energy: -366.360 where: short stacking energy: -135.645 Base-Backbone interact. energy: 2.083 local terms energy: -139.437193 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 2.436 (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: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -478.801474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.801474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.948525 (E_RNA) where: Base-Base interactions energy: -360.488 where: short stacking energy: -134.441 Base-Backbone interact. energy: 0.554 local terms energy: -122.014862 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 3.147 (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: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -613.015235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.015235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.194524 (E_RNA) where: Base-Base interactions energy: -448.567 where: short stacking energy: -170.830 Base-Backbone interact. energy: -0.002 local terms energy: -164.665925 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -605.549514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.549514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.387187 (E_RNA) where: Base-Base interactions energy: -443.637 where: short stacking energy: -171.280 Base-Backbone interact. energy: -0.000 local terms energy: -162.750296 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -51.317 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: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -606.464367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.464367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.799850 (E_RNA) where: Base-Base interactions energy: -443.577 where: short stacking energy: -175.723 Base-Backbone interact. energy: -0.812 local terms energy: -162.411020 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -592.779013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.779013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.094310 (E_RNA) where: Base-Base interactions energy: -438.718 where: short stacking energy: -165.154 Base-Backbone interact. energy: -0.003 local terms energy: -155.881145 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -594.260766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.260766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.406912 (E_RNA) where: Base-Base interactions energy: -433.541 where: short stacking energy: -169.460 Base-Backbone interact. energy: -0.004 local terms energy: -160.862088 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -528.324192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.324192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.848008 (E_RNA) where: Base-Base interactions energy: -394.933 where: short stacking energy: -144.460 Base-Backbone interact. energy: 2.011 local terms energy: -135.926073 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -41.511 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: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -532.605598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.605598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.109772 (E_RNA) where: Base-Base interactions energy: -402.165 where: short stacking energy: -146.612 Base-Backbone interact. energy: -0.014 local terms energy: -130.929937 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -38.363 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: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -520.492757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.492757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.239971 (E_RNA) where: Base-Base interactions energy: -394.140 where: short stacking energy: -146.778 Base-Backbone interact. energy: 0.427 local terms energy: -127.526500 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -511.288737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.288737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.983104 (E_RNA) where: Base-Base interactions energy: -395.392 where: short stacking energy: -147.206 Base-Backbone interact. energy: 1.501 local terms energy: -118.092862 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -11.611 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -38.107 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: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -468.721514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.721514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.714303 (E_RNA) where: Base-Base interactions energy: -348.744 where: short stacking energy: -137.184 Base-Backbone interact. energy: 0.267 local terms energy: -128.237170 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 7.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -612.793590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.793590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.127875 (E_RNA) where: Base-Base interactions energy: -447.843 where: short stacking energy: -169.352 Base-Backbone interact. energy: 0.473 local terms energy: -166.113300 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -599.750422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.750422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.404165 (E_RNA) where: Base-Base interactions energy: -444.393 where: short stacking energy: -166.692 Base-Backbone interact. energy: -0.122 local terms energy: -155.889266 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -49.723 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: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -601.464457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.464457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.693290 (E_RNA) where: Base-Base interactions energy: -430.434 where: short stacking energy: -166.231 Base-Backbone interact. energy: -0.124 local terms energy: -171.135419 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -50.747 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: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -594.031617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.031617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.384020 (E_RNA) where: Base-Base interactions energy: -436.014 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.696 local terms energy: -157.673317 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -595.396824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.396824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.966359 (E_RNA) where: Base-Base interactions energy: -436.011 where: short stacking energy: -171.672 Base-Backbone interact. energy: -0.001 local terms energy: -159.954324 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -51.388 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: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -538.456964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.456964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.985604 (E_RNA) where: Base-Base interactions energy: -409.173 where: short stacking energy: -144.999 Base-Backbone interact. energy: 3.257 local terms energy: -133.069516 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -39.218 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: 7, replica: 7 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -532.955851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.955851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.565519 (E_RNA) where: Base-Base interactions energy: -405.837 where: short stacking energy: -155.755 Base-Backbone interact. energy: 4.641 local terms energy: -132.369923 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -524.248953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.248953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.184265 (E_RNA) where: Base-Base interactions energy: -390.630 where: short stacking energy: -141.285 Base-Backbone interact. energy: 1.476 local terms energy: -136.030285 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -36.806 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: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -476.746222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.746222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.185166 (E_RNA) where: Base-Base interactions energy: -367.065 where: short stacking energy: -137.239 Base-Backbone interact. energy: 0.448 local terms energy: -114.568113 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -32.963 Dist. restrs. and SS energy: 4.439 (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: 114 Temperature: 1.350000 Total energy: -499.427663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.427663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.145889 (E_RNA) where: Base-Base interactions energy: -376.209 where: short stacking energy: -136.819 Base-Backbone interact. energy: -0.153 local terms energy: -124.784512 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: 1.718 (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: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -602.599439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.599439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.783391 (E_RNA) where: Base-Base interactions energy: -443.961 where: short stacking energy: -172.371 Base-Backbone interact. energy: -0.001 local terms energy: -159.496065 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -604.014114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.014114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.348396 (E_RNA) where: Base-Base interactions energy: -439.826 where: short stacking energy: -170.303 Base-Backbone interact. energy: 0.002 local terms energy: -164.524013 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -51.049 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: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -593.531210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.531210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.032807 (E_RNA) where: Base-Base interactions energy: -440.498 where: short stacking energy: -174.542 Base-Backbone interact. energy: -0.003 local terms energy: -153.531557 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -48.094 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: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -594.158045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.158045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.376976 (E_RNA) where: Base-Base interactions energy: -430.400 where: short stacking energy: -166.861 Base-Backbone interact. energy: -0.435 local terms energy: -163.542219 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -592.458608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.458608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.842009 (E_RNA) where: Base-Base interactions energy: -433.395 where: short stacking energy: -165.125 Base-Backbone interact. energy: -0.001 local terms energy: -159.446388 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -48.154 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: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -532.416199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.416199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.629422 (E_RNA) where: Base-Base interactions energy: -397.765 where: short stacking energy: -148.323 Base-Backbone interact. energy: -0.364 local terms energy: -135.040545 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -42.702 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -524.610638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.610638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.373562 (E_RNA) where: Base-Base interactions energy: -384.085 where: short stacking energy: -148.403 Base-Backbone interact. energy: 0.275 local terms energy: -141.563383 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -494.608384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.608384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.257365 (E_RNA) where: Base-Base interactions energy: -366.447 where: short stacking energy: -130.393 Base-Backbone interact. energy: -1.442 local terms energy: -133.368209 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 6.649 (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: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -499.274192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.274192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.819439 (E_RNA) where: Base-Base interactions energy: -371.876 where: short stacking energy: -133.518 Base-Backbone interact. energy: -0.059 local terms energy: -131.884571 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 4.545 (S_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: 115 Temperature: 1.350000 Total energy: -514.978313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.978313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.338876 (E_RNA) where: Base-Base interactions energy: -381.853 where: short stacking energy: -139.250 Base-Backbone interact. energy: -0.708 local terms energy: -135.777777 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -613.105341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.105341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.384069 (E_RNA) where: Base-Base interactions energy: -444.780 where: short stacking energy: -172.791 Base-Backbone interact. energy: -0.001 local terms energy: -169.365398 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -605.980702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.980702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.278406 (E_RNA) where: Base-Base interactions energy: -452.099 where: short stacking energy: -173.302 Base-Backbone interact. energy: -0.001 local terms energy: -154.399069 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -593.979646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.979646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.085820 (E_RNA) where: Base-Base interactions energy: -436.593 where: short stacking energy: -166.224 Base-Backbone interact. energy: -0.008 local terms energy: -157.484242 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -598.303881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.303881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.593206 (E_RNA) where: Base-Base interactions energy: -442.262 where: short stacking energy: -172.737 Base-Backbone interact. energy: -0.241 local terms energy: -156.089647 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -583.597928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.597928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.106886 (E_RNA) where: Base-Base interactions energy: -427.733 where: short stacking energy: -164.122 Base-Backbone interact. energy: -0.004 local terms energy: -157.124509 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -537.211506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.211506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.341753 (E_RNA) where: Base-Base interactions energy: -399.177 where: short stacking energy: -152.333 Base-Backbone interact. energy: 1.125 local terms energy: -140.289529 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -500.366197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.366197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.184830 (E_RNA) where: Base-Base interactions energy: -377.539 where: short stacking energy: -140.146 Base-Backbone interact. energy: 0.866 local terms energy: -127.511416 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -530.642024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.642024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.991858 (E_RNA) where: Base-Base interactions energy: -398.495 where: short stacking energy: -153.580 Base-Backbone interact. energy: 4.701 local terms energy: -138.197364 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -509.692587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.692587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.472524 (E_RNA) where: Base-Base interactions energy: -374.068 where: short stacking energy: -139.876 Base-Backbone interact. energy: -0.524 local terms energy: -135.880689 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -38.715 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: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -518.747144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.747144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.439786 (E_RNA) where: Base-Base interactions energy: -390.674 where: short stacking energy: -151.258 Base-Backbone interact. energy: 0.403 local terms energy: -129.168344 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -41.254 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: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -616.463476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.463476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.599368 (E_RNA) where: Base-Base interactions energy: -452.868 where: short stacking energy: -176.062 Base-Backbone interact. energy: -0.003 local terms energy: -163.728743 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -48.207 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: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -608.546325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.546325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.771439 (E_RNA) where: Base-Base interactions energy: -451.491 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.002 local terms energy: -157.436565 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.225 (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: 117 Temperature: 1.000000 Total energy: -606.524202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.524202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.598583 (E_RNA) where: Base-Base interactions energy: -444.871 where: short stacking energy: -170.710 Base-Backbone interact. energy: -0.608 local terms energy: -161.118862 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -49.892 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: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -591.554480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.554480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.412324 (E_RNA) where: Base-Base interactions energy: -432.867 where: short stacking energy: -172.037 Base-Backbone interact. energy: -0.010 local terms energy: -159.535653 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -48.177 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: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -587.639348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.639348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.952066 (E_RNA) where: Base-Base interactions energy: -435.149 where: short stacking energy: -164.981 Base-Backbone interact. energy: -0.001 local terms energy: -152.802735 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -50.536 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: 117 Temperature: 1.150000 Total energy: -531.132052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.132052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.074742 (E_RNA) where: Base-Base interactions energy: -396.124 where: short stacking energy: -152.032 Base-Backbone interact. energy: 0.094 local terms energy: -139.043994 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -499.529757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.529757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.740784 (E_RNA) where: Base-Base interactions energy: -369.847 where: short stacking energy: -134.332 Base-Backbone interact. energy: -0.435 local terms energy: -131.458671 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -30.373 Dist. restrs. and SS energy: 2.211 (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: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -529.577890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.577890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.287007 (E_RNA) where: Base-Base interactions energy: -396.683 where: short stacking energy: -140.258 Base-Backbone interact. energy: 0.384 local terms energy: -133.987105 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -35.351 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: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -518.622332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.622332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.337164 (E_RNA) where: Base-Base interactions energy: -395.697 where: short stacking energy: -149.009 Base-Backbone interact. energy: 3.759 local terms energy: -127.398971 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -38.656 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: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -498.808914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.808914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.348965 (E_RNA) where: Base-Base interactions energy: -376.073 where: short stacking energy: -139.711 Base-Backbone interact. energy: -0.622 local terms energy: -124.653369 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 2.540 (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: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -611.765457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.765457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.958907 (E_RNA) where: Base-Base interactions energy: -451.679 where: short stacking energy: -172.671 Base-Backbone interact. energy: -0.003 local terms energy: -160.277559 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -604.508969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.508969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.742125 (E_RNA) where: Base-Base interactions energy: -437.641 where: short stacking energy: -171.541 Base-Backbone interact. energy: -0.003 local terms energy: -167.277218 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -599.542852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.542852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.937422 (E_RNA) where: Base-Base interactions energy: -440.888 where: short stacking energy: -166.524 Base-Backbone interact. energy: -0.238 local terms energy: -158.811037 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -597.616056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.616056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.147548 (E_RNA) where: Base-Base interactions energy: -434.766 where: short stacking energy: -169.815 Base-Backbone interact. energy: -0.029 local terms energy: -166.631901 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.279 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -593.182797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.182797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.920119 (E_RNA) where: Base-Base interactions energy: -435.952 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.042 local terms energy: -159.800128 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.874 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -542.779892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.779892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.733266 (E_RNA) where: Base-Base interactions energy: -396.490 where: short stacking energy: -147.037 Base-Backbone interact. energy: 0.643 local terms energy: -147.886396 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -41.655 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: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -493.318952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.318952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.415724 (E_RNA) where: Base-Base interactions energy: -374.229 where: short stacking energy: -133.970 Base-Backbone interact. energy: 4.330 local terms energy: -126.517610 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -35.409 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -503.467397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.467397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.265012 (E_RNA) where: Base-Base interactions energy: -376.600 where: short stacking energy: -136.423 Base-Backbone interact. energy: -0.680 local terms energy: -127.984914 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -513.408906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.408906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.258802 (E_RNA) where: Base-Base interactions energy: -390.625 where: short stacking energy: -143.682 Base-Backbone interact. energy: -0.841 local terms energy: -122.792353 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -37.268 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: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -500.948034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.948034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.518826 (E_RNA) where: Base-Base interactions energy: -384.787 where: short stacking energy: -137.354 Base-Backbone interact. energy: 6.638 local terms energy: -123.369709 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -619.513071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.513071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.618081 (E_RNA) where: Base-Base interactions energy: -446.552 where: short stacking energy: -170.713 Base-Backbone interact. energy: -0.000 local terms energy: -174.252602 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -601.359435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.359435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.765480 (E_RNA) where: Base-Base interactions energy: -438.567 where: short stacking energy: -167.800 Base-Backbone interact. energy: 1.347 local terms energy: -164.544955 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -48.871 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: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -597.852285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.852285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.765170 (E_RNA) where: Base-Base interactions energy: -431.272 where: short stacking energy: -162.199 Base-Backbone interact. energy: -0.001 local terms energy: -167.492059 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -604.417290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.417290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.108118 (E_RNA) where: Base-Base interactions energy: -441.890 where: short stacking energy: -170.967 Base-Backbone interact. energy: -0.000 local terms energy: -163.220450 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -588.267315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.267315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.313216 (E_RNA) where: Base-Base interactions energy: -439.595 where: short stacking energy: -170.832 Base-Backbone interact. energy: -0.987 local terms energy: -148.641344 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -542.471476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.471476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.421322 (E_RNA) where: Base-Base interactions energy: -392.502 where: short stacking energy: -147.736 Base-Backbone interact. energy: -0.487 local terms energy: -153.432194 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -488.906267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.906267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.673299 (E_RNA) where: Base-Base interactions energy: -361.703 where: short stacking energy: -126.907 Base-Backbone interact. energy: 0.095 local terms energy: -132.064984 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -35.800 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -524.077146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.077146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.784171 (E_RNA) where: Base-Base interactions energy: -391.556 where: short stacking energy: -143.798 Base-Backbone interact. energy: -0.502 local terms energy: -132.726603 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -490.387094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.387094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.376908 (E_RNA) where: Base-Base interactions energy: -364.523 where: short stacking energy: -134.728 Base-Backbone interact. energy: -0.032 local terms energy: -129.822150 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -514.628439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.628439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.927594 (E_RNA) where: Base-Base interactions energy: -393.945 where: short stacking energy: -137.549 Base-Backbone interact. energy: 0.973 local terms energy: -122.956299 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -35.824 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: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -619.011908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.011908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.167548 (E_RNA) where: Base-Base interactions energy: -447.269 where: short stacking energy: -172.220 Base-Backbone interact. energy: -0.364 local terms energy: -171.534648 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -607.518965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.518965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.797306 (E_RNA) where: Base-Base interactions energy: -438.600 where: short stacking energy: -171.106 Base-Backbone interact. energy: -0.031 local terms energy: -169.166871 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -50.766 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: 120 Temperature: 1.000000 Total energy: -598.421811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.421811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.624084 (E_RNA) where: Base-Base interactions energy: -438.380 where: short stacking energy: -169.836 Base-Backbone interact. energy: -0.156 local terms energy: -163.027599 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.940 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -593.131714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.131714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.782958 (E_RNA) where: Base-Base interactions energy: -431.644 where: short stacking energy: -167.795 Base-Backbone interact. energy: -0.000 local terms energy: -162.139146 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -48.304 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: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -586.003407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.003407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.181439 (E_RNA) where: Base-Base interactions energy: -437.599 where: short stacking energy: -170.101 Base-Backbone interact. energy: -0.017 local terms energy: -150.868491 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.303 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -538.104261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.104261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.719066 (E_RNA) where: Base-Base interactions energy: -393.792 where: short stacking energy: -147.372 Base-Backbone interact. energy: 0.229 local terms energy: -145.156327 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -41.474 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: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -533.349610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.349610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.839516 (E_RNA) where: Base-Base interactions energy: -405.821 where: short stacking energy: -156.125 Base-Backbone interact. energy: 2.293 local terms energy: -130.311760 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -41.398 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: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -496.793724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.793724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.744035 (E_RNA) where: Base-Base interactions energy: -364.271 where: short stacking energy: -141.298 Base-Backbone interact. energy: 1.561 local terms energy: -136.034618 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -491.797179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.797179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.809322 (E_RNA) where: Base-Base interactions energy: -374.577 where: short stacking energy: -136.202 Base-Backbone interact. energy: 1.104 local terms energy: -122.335471 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -483.011349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.011349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.451063 (E_RNA) where: Base-Base interactions energy: -372.680 where: short stacking energy: -146.222 Base-Backbone interact. energy: -0.217 local terms energy: -115.554119 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -32.057 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -608.317487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.317487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.396761 (E_RNA) where: Base-Base interactions energy: -451.614 where: short stacking energy: -170.981 Base-Backbone interact. energy: -0.003 local terms energy: -156.780325 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -49.926 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: 121 Temperature: 0.950000 Total energy: -605.348433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.348433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.502577 (E_RNA) where: Base-Base interactions energy: -442.829 where: short stacking energy: -169.035 Base-Backbone interact. energy: -0.173 local terms energy: -162.499974 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -49.900 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: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -599.879596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.879596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.014404 (E_RNA) where: Base-Base interactions energy: -436.228 where: short stacking energy: -165.125 Base-Backbone interact. energy: -0.003 local terms energy: -164.578266 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -598.923799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.923799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.637088 (E_RNA) where: Base-Base interactions energy: -437.417 where: short stacking energy: -169.944 Base-Backbone interact. energy: -0.007 local terms energy: -162.847943 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -52.055 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -588.039557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.039557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.446062 (E_RNA) where: Base-Base interactions energy: -433.661 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.043 local terms energy: -156.768140 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.026 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -535.294437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.294437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.934674 (E_RNA) where: Base-Base interactions energy: -398.175 where: short stacking energy: -145.618 Base-Backbone interact. energy: -0.861 local terms energy: -136.898999 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -38.438 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: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -536.587199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.587199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.664105 (E_RNA) where: Base-Base interactions energy: -405.441 where: short stacking energy: -155.736 Base-Backbone interact. energy: 4.802 local terms energy: -137.025293 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -39.976 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: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -511.195252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.195252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.180308 (E_RNA) where: Base-Base interactions energy: -385.468 where: short stacking energy: -144.701 Base-Backbone interact. energy: 4.896 local terms energy: -133.608557 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -35.583 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: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -471.656534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.656534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.694272 (E_RNA) where: Base-Base interactions energy: -368.696 where: short stacking energy: -132.749 Base-Backbone interact. energy: -0.087 local terms energy: -107.911968 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -32.924 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -470.677335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.677335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.395586 (E_RNA) where: Base-Base interactions energy: -351.551 where: short stacking energy: -126.853 Base-Backbone interact. energy: -0.280 local terms energy: -123.563791 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 4.718 (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: 122 Temperature: 0.900000 Total energy: -611.525274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.525274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.680524 (E_RNA) where: Base-Base interactions energy: -453.949 where: short stacking energy: -180.178 Base-Backbone interact. energy: -0.296 local terms energy: -157.435320 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -50.513 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: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -607.998611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.998611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.498006 (E_RNA) where: Base-Base interactions energy: -445.294 where: short stacking energy: -175.117 Base-Backbone interact. energy: -0.292 local terms energy: -162.911157 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -596.784640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.784640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.140595 (E_RNA) where: Base-Base interactions energy: -438.670 where: short stacking energy: -168.273 Base-Backbone interact. energy: -0.003 local terms energy: -158.853449 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -52.253 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -592.566251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.566251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.656376 (E_RNA) where: Base-Base interactions energy: -430.945 where: short stacking energy: -160.103 Base-Backbone interact. energy: -0.000 local terms energy: -161.710515 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -581.331140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.331140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.649041 (E_RNA) where: Base-Base interactions energy: -426.677 where: short stacking energy: -167.689 Base-Backbone interact. energy: -0.170 local terms energy: -154.847911 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -521.627030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.627030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.686328 (E_RNA) where: Base-Base interactions energy: -390.316 where: short stacking energy: -144.529 Base-Backbone interact. energy: -0.045 local terms energy: -132.324841 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -38.055 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: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -539.981785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.981785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.881086 (E_RNA) where: Base-Base interactions energy: -393.588 where: short stacking energy: -152.809 Base-Backbone interact. energy: -1.117 local terms energy: -146.175833 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -40.326 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: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -524.895561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.895561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.788104 (E_RNA) where: Base-Base interactions energy: -399.107 where: short stacking energy: -149.614 Base-Backbone interact. energy: -1.261 local terms energy: -125.420484 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -41.263 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: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -469.354216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.354216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.244338 (E_RNA) where: Base-Base interactions energy: -344.092 where: short stacking energy: -128.314 Base-Backbone interact. energy: -0.279 local terms energy: -128.873127 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -471.048905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.048905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.393529 (E_RNA) where: Base-Base interactions energy: -351.339 where: short stacking energy: -129.761 Base-Backbone interact. energy: 4.175 local terms energy: -128.230240 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -34.572 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -613.016369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.016369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.230069 (E_RNA) where: Base-Base interactions energy: -450.597 where: short stacking energy: -176.201 Base-Backbone interact. energy: -0.001 local terms energy: -165.056543 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.425 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -608.935764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.935764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.330819 (E_RNA) where: Base-Base interactions energy: -441.588 where: short stacking energy: -169.693 Base-Backbone interact. energy: -0.001 local terms energy: -167.832016 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -598.274176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.274176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.746465 (E_RNA) where: Base-Base interactions energy: -433.306 where: short stacking energy: -167.136 Base-Backbone interact. energy: -0.041 local terms energy: -165.399002 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -601.722556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.722556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.114647 (E_RNA) where: Base-Base interactions energy: -444.778 where: short stacking energy: -169.674 Base-Backbone interact. energy: -0.219 local terms energy: -157.155240 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -588.989404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.989404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.248458 (E_RNA) where: Base-Base interactions energy: -441.617 where: short stacking energy: -173.073 Base-Backbone interact. energy: -0.002 local terms energy: -147.629353 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -556.166955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.166955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.198938 (E_RNA) where: Base-Base interactions energy: -412.943 where: short stacking energy: -150.753 Base-Backbone interact. energy: 3.474 local terms energy: -147.730161 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -42.584 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -536.224201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.224201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.502141 (E_RNA) where: Base-Base interactions energy: -392.674 where: short stacking energy: -145.062 Base-Backbone interact. energy: -0.106 local terms energy: -144.722532 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -480.831510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.831510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.402294 (E_RNA) where: Base-Base interactions energy: -359.868 where: short stacking energy: -131.947 Base-Backbone interact. energy: 0.515 local terms energy: -125.049346 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -519.260197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.260197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.768142 (E_RNA) where: Base-Base interactions energy: -382.578 where: short stacking energy: -139.063 Base-Backbone interact. energy: 1.671 local terms energy: -139.860570 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -40.768 Dist. restrs. and SS energy: 1.508 (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: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -481.758880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.758880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.565494 (E_RNA) where: Base-Base interactions energy: -363.410 where: short stacking energy: -131.777 Base-Backbone interact. energy: 5.372 local terms energy: -126.527399 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 2.807 (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: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -610.032845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.032845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.192930 (E_RNA) where: Base-Base interactions energy: -449.053 where: short stacking energy: -173.938 Base-Backbone interact. energy: -0.240 local terms energy: -160.899791 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -606.887772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.887772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.104119 (E_RNA) where: Base-Base interactions energy: -441.324 where: short stacking energy: -164.401 Base-Backbone interact. energy: -0.001 local terms energy: -165.779822 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -600.809310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.809310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.163657 (E_RNA) where: Base-Base interactions energy: -447.338 where: short stacking energy: -175.353 Base-Backbone interact. energy: -0.033 local terms energy: -154.069445 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -597.205619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.205619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.441508 (E_RNA) where: Base-Base interactions energy: -439.117 where: short stacking energy: -167.072 Base-Backbone interact. energy: -0.002 local terms energy: -158.321913 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -564.147715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.147715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.978120 (E_RNA) where: Base-Base interactions energy: -416.647 where: short stacking energy: -157.590 Base-Backbone interact. energy: 4.322 local terms energy: -152.916705 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -42.252 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -582.656589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.656589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.243500 (E_RNA) where: Base-Base interactions energy: -433.524 where: short stacking energy: -168.076 Base-Backbone interact. energy: -0.006 local terms energy: -151.487535 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.775 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -499.066876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.066876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.920699 (E_RNA) where: Base-Base interactions energy: -363.378 where: short stacking energy: -133.855 Base-Backbone interact. energy: -0.590 local terms energy: -137.952719 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -34.744 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -521.421973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.421973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.124180 (E_RNA) where: Base-Base interactions energy: -386.544 where: short stacking energy: -139.339 Base-Backbone interact. energy: -0.403 local terms energy: -135.177673 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -39.081 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: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -484.318296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.318296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.794349 (E_RNA) where: Base-Base interactions energy: -370.373 where: short stacking energy: -147.038 Base-Backbone interact. energy: 2.777 local terms energy: -120.198580 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -32.376 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -517.612464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.612464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.152900 (E_RNA) where: Base-Base interactions energy: -396.328 where: short stacking energy: -146.633 Base-Backbone interact. energy: -0.051 local terms energy: -124.774114 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -617.474164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.474164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.852157 (E_RNA) where: Base-Base interactions energy: -447.686 where: short stacking energy: -180.909 Base-Backbone interact. energy: -0.002 local terms energy: -170.164252 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -611.088410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.088410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.345560 (E_RNA) where: Base-Base interactions energy: -448.928 where: short stacking energy: -174.770 Base-Backbone interact. energy: -0.002 local terms energy: -164.312877 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.897 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -592.426034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.426034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.636689 (E_RNA) where: Base-Base interactions energy: -434.465 where: short stacking energy: -166.715 Base-Backbone interact. energy: -0.442 local terms energy: -157.729953 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -556.504042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.504042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.924672 (E_RNA) where: Base-Base interactions energy: -416.967 where: short stacking energy: -154.441 Base-Backbone interact. energy: 1.442 local terms energy: -141.400045 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -41.306 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: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -587.906564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.906564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.152804 (E_RNA) where: Base-Base interactions energy: -435.508 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.002 local terms energy: -152.642763 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -580.814660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.814660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.226395 (E_RNA) where: Base-Base interactions energy: -429.973 where: short stacking energy: -167.758 Base-Backbone interact. energy: -0.086 local terms energy: -151.886462 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -491.234554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.234554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.606224 (E_RNA) where: Base-Base interactions energy: -376.030 where: short stacking energy: -139.687 Base-Backbone interact. energy: 0.537 local terms energy: -119.113097 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -495.120515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.120515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.875565 (E_RNA) where: Base-Base interactions energy: -375.460 where: short stacking energy: -142.785 Base-Backbone interact. energy: -0.004 local terms energy: -123.411295 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -31.404 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -514.710282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.710282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.312702 (E_RNA) where: Base-Base interactions energy: -388.286 where: short stacking energy: -144.702 Base-Backbone interact. energy: 0.167 local terms energy: -131.193503 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -39.438 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -497.996784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.996784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.573995 (E_RNA) where: Base-Base interactions energy: -376.475 where: short stacking energy: -143.447 Base-Backbone interact. energy: 1.054 local terms energy: -123.152681 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -40.281 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: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -611.901078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.901078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.361797 (E_RNA) where: Base-Base interactions energy: -447.047 where: short stacking energy: -173.347 Base-Backbone interact. energy: -0.000 local terms energy: -165.314780 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -50.216 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: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -611.425506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.425506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.642165 (E_RNA) where: Base-Base interactions energy: -449.093 where: short stacking energy: -176.547 Base-Backbone interact. energy: -0.000 local terms energy: -162.725687 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -608.492951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.492951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.113701 (E_RNA) where: Base-Base interactions energy: -448.189 where: short stacking energy: -174.268 Base-Backbone interact. energy: -0.239 local terms energy: -160.685649 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -551.641003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.641003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.160550 (E_RNA) where: Base-Base interactions energy: -415.270 where: short stacking energy: -161.211 Base-Backbone interact. energy: 2.671 local terms energy: -142.768260 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.207 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -586.007738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.007738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.193515 (E_RNA) where: Base-Base interactions energy: -440.112 where: short stacking energy: -172.346 Base-Backbone interact. energy: -0.002 local terms energy: -146.079077 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -575.296382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.296382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.645828 (E_RNA) where: Base-Base interactions energy: -424.499 where: short stacking energy: -163.736 Base-Backbone interact. energy: -0.000 local terms energy: -151.361482 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.349 (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: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -493.681357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.681357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.375767 (E_RNA) where: Base-Base interactions energy: -371.454 where: short stacking energy: -123.231 Base-Backbone interact. energy: 1.626 local terms energy: -124.547959 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -31.951 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: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -472.217629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.217629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.219493 (E_RNA) where: Base-Base interactions energy: -358.007 where: short stacking energy: -133.519 Base-Backbone interact. energy: -0.241 local terms energy: -117.971596 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -509.381996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.381996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.833766 (E_RNA) where: Base-Base interactions energy: -377.997 where: short stacking energy: -146.455 Base-Backbone interact. energy: -2.332 local terms energy: -130.504238 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -491.370518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.370518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.837874 (E_RNA) where: Base-Base interactions energy: -366.537 where: short stacking energy: -136.159 Base-Backbone interact. energy: 2.147 local terms energy: -130.447736 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -609.120149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.120149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.434928 (E_RNA) where: Base-Base interactions energy: -443.382 where: short stacking energy: -171.167 Base-Backbone interact. energy: -0.632 local terms energy: -165.420636 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -606.868740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.868740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.344726 (E_RNA) where: Base-Base interactions energy: -442.672 where: short stacking energy: -173.839 Base-Backbone interact. energy: -0.001 local terms energy: -164.961057 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -603.062717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.062717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.237523 (E_RNA) where: Base-Base interactions energy: -441.134 where: short stacking energy: -174.656 Base-Backbone interact. energy: -0.000 local terms energy: -162.102817 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -562.407206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.407206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.007013 (E_RNA) where: Base-Base interactions energy: -417.056 where: short stacking energy: -157.099 Base-Backbone interact. energy: 4.145 local terms energy: -151.320117 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -583.778137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.778137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.804323 (E_RNA) where: Base-Base interactions energy: -438.482 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.003 local terms energy: -146.319565 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -580.597225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.597225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.336934 (E_RNA) where: Base-Base interactions energy: -420.722 where: short stacking energy: -158.899 Base-Backbone interact. energy: -0.004 local terms energy: -160.611236 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -46.786 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: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -495.330828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.330828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.204254 (E_RNA) where: Base-Base interactions energy: -375.446 where: short stacking energy: -141.820 Base-Backbone interact. energy: -1.028 local terms energy: -121.730508 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -38.240 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: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -533.965183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.965183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.483429 (E_RNA) where: Base-Base interactions energy: -404.369 where: short stacking energy: -151.556 Base-Backbone interact. energy: 4.890 local terms energy: -135.003677 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -467.671037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.671037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.448669 (E_RNA) where: Base-Base interactions energy: -338.540 where: short stacking energy: -125.954 Base-Backbone interact. energy: 0.075 local terms energy: -132.983702 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -33.821 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -497.585190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.585190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.490170 (E_RNA) where: Base-Base interactions energy: -382.879 where: short stacking energy: -143.977 Base-Backbone interact. energy: 1.450 local terms energy: -118.061307 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -610.154997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.154997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.389330 (E_RNA) where: Base-Base interactions energy: -449.594 where: short stacking energy: -171.797 Base-Backbone interact. energy: -0.001 local terms energy: -160.857075 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -612.341355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.341355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.541347 (E_RNA) where: Base-Base interactions energy: -446.826 where: short stacking energy: -172.395 Base-Backbone interact. energy: -0.005 local terms energy: -166.033196 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -605.547260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.547260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.837667 (E_RNA) where: Base-Base interactions energy: -443.074 where: short stacking energy: -173.561 Base-Backbone interact. energy: -0.173 local terms energy: -162.591157 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -566.770354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.770354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.601025 (E_RNA) where: Base-Base interactions energy: -411.889 where: short stacking energy: -153.823 Base-Backbone interact. energy: 0.717 local terms energy: -157.386143 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -590.235724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.235724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.166083 (E_RNA) where: Base-Base interactions energy: -429.494 where: short stacking energy: -166.924 Base-Backbone interact. energy: -0.281 local terms energy: -161.391402 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -587.013124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.013124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.293900 (E_RNA) where: Base-Base interactions energy: -436.818 where: short stacking energy: -169.097 Base-Backbone interact. energy: -0.000 local terms energy: -150.475180 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -538.931528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.931528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.509748 (E_RNA) where: Base-Base interactions energy: -409.135 where: short stacking energy: -158.860 Base-Backbone interact. energy: 0.143 local terms energy: -130.517796 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -40.552 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: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -485.316010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.316010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.588994 (E_RNA) where: Base-Base interactions energy: -376.004 where: short stacking energy: -130.716 Base-Backbone interact. energy: 0.423 local terms energy: -112.007493 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -36.262 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: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -515.497727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.497727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.411888 (E_RNA) where: Base-Base interactions energy: -380.594 where: short stacking energy: -142.783 Base-Backbone interact. energy: -1.296 local terms energy: -134.521668 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -457.409943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.409943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.669156 (E_RNA) where: Base-Base interactions energy: -349.231 where: short stacking energy: -124.470 Base-Backbone interact. energy: 0.626 local terms energy: -112.064271 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -12.949 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -34.147 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -614.116308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.116308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.382293 (E_RNA) where: Base-Base interactions energy: -453.276 where: short stacking energy: -169.978 Base-Backbone interact. energy: -0.002 local terms energy: -161.515114 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -610.323990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.323990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.534877 (E_RNA) where: Base-Base interactions energy: -444.786 where: short stacking energy: -172.423 Base-Backbone interact. energy: -0.044 local terms energy: -166.670673 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -602.771545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.771545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.925610 (E_RNA) where: Base-Base interactions energy: -444.343 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.001 local terms energy: -160.508362 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.927 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -592.788781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.788781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.144331 (E_RNA) where: Base-Base interactions energy: -439.086 where: short stacking energy: -174.921 Base-Backbone interact. energy: -0.003 local terms energy: -154.055314 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -48.641 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: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -550.675050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.675050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.252281 (E_RNA) where: Base-Base interactions energy: -406.021 where: short stacking energy: -155.535 Base-Backbone interact. energy: 0.934 local terms energy: -146.165957 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -39.403 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: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -600.801486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.801486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.533647 (E_RNA) where: Base-Base interactions energy: -442.913 where: short stacking energy: -170.040 Base-Backbone interact. energy: -0.000 local terms energy: -159.364335 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -530.521603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.521603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.280016 (E_RNA) where: Base-Base interactions energy: -395.234 where: short stacking energy: -148.294 Base-Backbone interact. energy: 1.293 local terms energy: -139.338312 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 2.758 (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: 129 Temperature: 1.250000 Total energy: -514.084221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.084221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.266119 (E_RNA) where: Base-Base interactions energy: -382.266 where: short stacking energy: -140.389 Base-Backbone interact. energy: -0.154 local terms energy: -135.846556 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -486.021756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.021756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.941747 (E_RNA) where: Base-Base interactions energy: -358.167 where: short stacking energy: -132.345 Base-Backbone interact. energy: 0.411 local terms energy: -130.186111 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -32.755 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -498.856332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.856332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.520790 (E_RNA) where: Base-Base interactions energy: -383.206 where: short stacking energy: -136.711 Base-Backbone interact. energy: 0.912 local terms energy: -120.227186 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 3.664 (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: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -612.226444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.226444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.573924 (E_RNA) where: Base-Base interactions energy: -451.818 where: short stacking energy: -174.685 Base-Backbone interact. energy: -0.000 local terms energy: -160.755782 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -602.026237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.026237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.673819 (E_RNA) where: Base-Base interactions energy: -442.577 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.437 local terms energy: -159.659322 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -50.074 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: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -592.964656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.964656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.716849 (E_RNA) where: Base-Base interactions energy: -442.606 where: short stacking energy: -168.894 Base-Backbone interact. energy: -0.001 local terms energy: -151.110494 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -603.514505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.514505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.677984 (E_RNA) where: Base-Base interactions energy: -443.072 where: short stacking energy: -171.007 Base-Backbone interact. energy: -0.420 local terms energy: -160.185333 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -584.438342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.438342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.979717 (E_RNA) where: Base-Base interactions energy: -427.349 where: short stacking energy: -161.421 Base-Backbone interact. energy: -0.588 local terms energy: -157.705932 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -536.340237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.340237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.059006 (E_RNA) where: Base-Base interactions energy: -398.098 where: short stacking energy: -147.510 Base-Backbone interact. energy: 6.090 local terms energy: -145.952529 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -525.513442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.513442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.231084 (E_RNA) where: Base-Base interactions energy: -393.744 where: short stacking energy: -149.071 Base-Backbone interact. energy: 2.816 local terms energy: -140.303128 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 5.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -533.986633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.986633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.607400 (E_RNA) where: Base-Base interactions energy: -403.944 where: short stacking energy: -156.722 Base-Backbone interact. energy: -0.471 local terms energy: -130.191799 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -39.608 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: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -491.764908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.764908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.540332 (E_RNA) where: Base-Base interactions energy: -372.878 where: short stacking energy: -141.995 Base-Backbone interact. energy: 0.314 local terms energy: -123.977178 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -478.044141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.044141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.236386 (E_RNA) where: Base-Base interactions energy: -350.607 where: short stacking energy: -129.981 Base-Backbone interact. energy: -0.240 local terms energy: -129.633532 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -606.581953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.581953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.813073 (E_RNA) where: Base-Base interactions energy: -444.694 where: short stacking energy: -169.679 Base-Backbone interact. energy: -0.293 local terms energy: -161.826259 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -607.914727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.914727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.450510 (E_RNA) where: Base-Base interactions energy: -440.581 where: short stacking energy: -168.019 Base-Backbone interact. energy: -0.000 local terms energy: -168.346278 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -601.450987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.450987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.489169 (E_RNA) where: Base-Base interactions energy: -442.420 where: short stacking energy: -173.041 Base-Backbone interact. energy: -0.004 local terms energy: -159.064471 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -594.279636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.279636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.777768 (E_RNA) where: Base-Base interactions energy: -434.350 where: short stacking energy: -171.395 Base-Backbone interact. energy: -0.216 local terms energy: -160.211594 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -50.224 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: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -582.772918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.772918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.158598 (E_RNA) where: Base-Base interactions energy: -431.807 where: short stacking energy: -165.965 Base-Backbone interact. energy: -0.003 local terms energy: -151.349220 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -49.413 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: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -538.806864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.806864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.369005 (E_RNA) where: Base-Base interactions energy: -402.367 where: short stacking energy: -149.590 Base-Backbone interact. energy: -0.286 local terms energy: -136.715959 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -39.831 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: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -546.905859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.905859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.256729 (E_RNA) where: Base-Base interactions energy: -410.341 where: short stacking energy: -150.223 Base-Backbone interact. energy: 0.983 local terms energy: -137.898133 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -38.568 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: 131 Temperature: 1.250000 Total energy: -522.704564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.704564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.415560 (E_RNA) where: Base-Base interactions energy: -393.272 where: short stacking energy: -146.908 Base-Backbone interact. energy: 2.890 local terms energy: -133.034034 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -40.994 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: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -466.016746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.016746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.893940 (E_RNA) where: Base-Base interactions energy: -357.152 where: short stacking energy: -128.817 Base-Backbone interact. energy: -0.731 local terms energy: -112.010944 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -30.998 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -492.909907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.909907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.499715 (E_RNA) where: Base-Base interactions energy: -371.606 where: short stacking energy: -134.542 Base-Backbone interact. energy: 0.619 local terms energy: -122.512738 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -36.056 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: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -608.343065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.343065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.575831 (E_RNA) where: Base-Base interactions energy: -452.083 where: short stacking energy: -170.859 Base-Backbone interact. energy: -0.001 local terms energy: -157.721022 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -609.868001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.868001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.186033 (E_RNA) where: Base-Base interactions energy: -443.229 where: short stacking energy: -171.937 Base-Backbone interact. energy: -0.301 local terms energy: -167.180486 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -598.030402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.030402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.491039 (E_RNA) where: Base-Base interactions energy: -439.671 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.043 local terms energy: -158.776286 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -590.156565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.156565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.667986 (E_RNA) where: Base-Base interactions energy: -434.343 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.000 local terms energy: -156.324902 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -593.101316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.101316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.701851 (E_RNA) where: Base-Base interactions energy: -440.703 where: short stacking energy: -171.593 Base-Backbone interact. energy: -0.240 local terms energy: -153.569901 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -546.292055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.292055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.645786 (E_RNA) where: Base-Base interactions energy: -399.477 where: short stacking energy: -148.384 Base-Backbone interact. energy: 0.080 local terms energy: -148.248445 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -529.094800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.094800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.507034 (E_RNA) where: Base-Base interactions energy: -398.437 where: short stacking energy: -142.312 Base-Backbone interact. energy: -0.275 local terms energy: -130.794832 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -39.414 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: 132 Temperature: 1.250000 Total energy: -537.649256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.649256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.189135 (E_RNA) where: Base-Base interactions energy: -401.549 where: short stacking energy: -150.834 Base-Backbone interact. energy: 2.183 local terms energy: -138.823335 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -41.545 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: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -481.816761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.816761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.793569 (E_RNA) where: Base-Base interactions energy: -368.015 where: short stacking energy: -130.717 Base-Backbone interact. energy: 1.260 local terms energy: -116.039413 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -32.699 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -472.382028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.382028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.090658 (E_RNA) where: Base-Base interactions energy: -356.756 where: short stacking energy: -133.341 Base-Backbone interact. energy: -0.076 local terms energy: -121.259102 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 5.709 (S_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: 133 Temperature: 0.900000 Total energy: -616.482738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.482738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.659896 (E_RNA) where: Base-Base interactions energy: -445.431 where: short stacking energy: -168.915 Base-Backbone interact. energy: -0.156 local terms energy: -171.126484 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -52.699 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -611.724431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.724431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.946262 (E_RNA) where: Base-Base interactions energy: -442.489 where: short stacking energy: -173.225 Base-Backbone interact. energy: -0.042 local terms energy: -169.839824 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -52.197 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -599.138575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.138575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.491329 (E_RNA) where: Base-Base interactions energy: -435.294 where: short stacking energy: -168.800 Base-Backbone interact. energy: -0.242 local terms energy: -163.955411 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -591.752320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.752320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.044020 (E_RNA) where: Base-Base interactions energy: -439.556 where: short stacking energy: -159.354 Base-Backbone interact. energy: -0.429 local terms energy: -152.545720 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.292 (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: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -588.556986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.556986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.155975 (E_RNA) where: Base-Base interactions energy: -435.295 where: short stacking energy: -167.407 Base-Backbone interact. energy: -0.016 local terms energy: -153.886557 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -531.268139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.268139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.200016 (E_RNA) where: Base-Base interactions energy: -393.915 where: short stacking energy: -147.877 Base-Backbone interact. energy: -0.877 local terms energy: -138.408331 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -539.258699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.258699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.757272 (E_RNA) where: Base-Base interactions energy: -404.320 where: short stacking energy: -151.774 Base-Backbone interact. energy: -1.623 local terms energy: -133.814118 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -39.540 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: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -504.389783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.389783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.974228 (E_RNA) where: Base-Base interactions energy: -376.476 where: short stacking energy: -133.788 Base-Backbone interact. energy: -0.454 local terms energy: -128.044848 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -38.273 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: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -541.819271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.819271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.102518 (E_RNA) where: Base-Base interactions energy: -394.042 where: short stacking energy: -136.861 Base-Backbone interact. energy: 1.078 local terms energy: -149.175137 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -474.447417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.447417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.580089 (E_RNA) where: Base-Base interactions energy: -350.087 where: short stacking energy: -130.831 Base-Backbone interact. energy: -0.034 local terms energy: -127.459802 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -37.105 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: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -610.723573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.723573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.874889 (E_RNA) where: Base-Base interactions energy: -443.690 where: short stacking energy: -173.787 Base-Backbone interact. energy: -0.242 local terms energy: -166.943105 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -49.958 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: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -615.873697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.873697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.393364 (E_RNA) where: Base-Base interactions energy: -447.562 where: short stacking energy: -169.908 Base-Backbone interact. energy: -0.003 local terms energy: -168.828873 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -597.697868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.697868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.187982 (E_RNA) where: Base-Base interactions energy: -444.672 where: short stacking energy: -168.822 Base-Backbone interact. energy: -0.004 local terms energy: -154.155686 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -590.325687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.325687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.420776 (E_RNA) where: Base-Base interactions energy: -434.669 where: short stacking energy: -163.670 Base-Backbone interact. energy: -0.000 local terms energy: -155.751595 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -576.850580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.850580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.302067 (E_RNA) where: Base-Base interactions energy: -427.739 where: short stacking energy: -168.475 Base-Backbone interact. energy: -0.289 local terms energy: -149.274296 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -536.520895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.520895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.802327 (E_RNA) where: Base-Base interactions energy: -406.786 where: short stacking energy: -152.089 Base-Backbone interact. energy: 2.189 local terms energy: -132.205377 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -511.078036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.078036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.997840 (E_RNA) where: Base-Base interactions energy: -380.563 where: short stacking energy: -138.283 Base-Backbone interact. energy: -0.457 local terms energy: -130.978605 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -522.951933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.951933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.556466 (E_RNA) where: Base-Base interactions energy: -395.826 where: short stacking energy: -147.038 Base-Backbone interact. energy: -0.145 local terms energy: -127.586152 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -38.681 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: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -487.895346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.895346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.658532 (E_RNA) where: Base-Base interactions energy: -373.033 where: short stacking energy: -131.733 Base-Backbone interact. energy: -0.903 local terms energy: -118.722609 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -501.821813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.821813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.031092 (E_RNA) where: Base-Base interactions energy: -379.442 where: short stacking energy: -144.436 Base-Backbone interact. energy: 0.674 local terms energy: -126.262973 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -613.620991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.620991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.818017 (E_RNA) where: Base-Base interactions energy: -444.443 where: short stacking energy: -172.061 Base-Backbone interact. energy: -0.001 local terms energy: -169.373451 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -603.541670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.541670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.620238 (E_RNA) where: Base-Base interactions energy: -445.322 where: short stacking energy: -172.296 Base-Backbone interact. energy: -0.001 local terms energy: -158.623577 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -52.231 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -597.553055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.553055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.033613 (E_RNA) where: Base-Base interactions energy: -441.581 where: short stacking energy: -174.238 Base-Backbone interact. energy: -0.002 local terms energy: -156.450856 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -49.258 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: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -595.180725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.180725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.521324 (E_RNA) where: Base-Base interactions energy: -429.961 where: short stacking energy: -162.289 Base-Backbone interact. energy: -0.575 local terms energy: -164.986030 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -48.748 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: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -583.439200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.439200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.734249 (E_RNA) where: Base-Base interactions energy: -430.742 where: short stacking energy: -165.963 Base-Backbone interact. energy: -0.004 local terms energy: -152.988642 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -35.392 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -49.073 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: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -526.913244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.913244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.530378 (E_RNA) where: Base-Base interactions energy: -389.795 where: short stacking energy: -137.599 Base-Backbone interact. energy: -0.962 local terms energy: -136.773775 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -37.767 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: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -517.114962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.114962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.905351 (E_RNA) where: Base-Base interactions energy: -381.258 where: short stacking energy: -142.790 Base-Backbone interact. energy: -0.341 local terms energy: -136.306090 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -38.933 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: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -519.204041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.204041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.402210 (E_RNA) where: Base-Base interactions energy: -378.505 where: short stacking energy: -140.490 Base-Backbone interact. energy: 0.506 local terms energy: -142.403343 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -474.695040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.695040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.981270 (E_RNA) where: Base-Base interactions energy: -351.727 where: short stacking energy: -119.843 Base-Backbone interact. energy: 5.511 local terms energy: -133.765478 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -33.411 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -499.476475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.476475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.959098 (E_RNA) where: Base-Base interactions energy: -381.488 where: short stacking energy: -142.387 Base-Backbone interact. energy: -1.643 local terms energy: -117.828348 where: bonds (distance) C4'-P energy: -9.249 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -620.676737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.676737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.919950 (E_RNA) where: Base-Base interactions energy: -455.435 where: short stacking energy: -176.695 Base-Backbone interact. energy: -0.043 local terms energy: -165.535742 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -52.840 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -628.306094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.306094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.441075 (E_RNA) where: Base-Base interactions energy: -458.681 where: short stacking energy: -179.066 Base-Backbone interact. energy: -0.165 local terms energy: -169.595218 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -51.275 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: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -607.441698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.441698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.618680 (E_RNA) where: Base-Base interactions energy: -448.422 where: short stacking energy: -171.717 Base-Backbone interact. energy: -0.002 local terms energy: -159.194326 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -49.748 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: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -599.448632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.448632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.567470 (E_RNA) where: Base-Base interactions energy: -447.596 where: short stacking energy: -173.244 Base-Backbone interact. energy: -0.005 local terms energy: -151.966093 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -47.710 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: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -527.103876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.103876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.424819 (E_RNA) where: Base-Base interactions energy: -394.165 where: short stacking energy: -144.978 Base-Backbone interact. energy: -1.197 local terms energy: -134.062808 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -579.836250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.836250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.964167 (E_RNA) where: Base-Base interactions energy: -439.243 where: short stacking energy: -169.800 Base-Backbone interact. energy: -0.043 local terms energy: -140.678323 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -514.961359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.961359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.191173 (E_RNA) where: Base-Base interactions energy: -382.303 where: short stacking energy: -144.367 Base-Backbone interact. energy: 0.992 local terms energy: -135.879679 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -490.837406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.837406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.271618 (E_RNA) where: Base-Base interactions energy: -369.311 where: short stacking energy: -134.723 Base-Backbone interact. energy: -0.056 local terms energy: -122.904811 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -34.780 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: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -519.716702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.716702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.742560 (E_RNA) where: Base-Base interactions energy: -396.698 where: short stacking energy: -150.941 Base-Backbone interact. energy: 0.733 local terms energy: -125.039427 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -475.548561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.548561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.980984 (E_RNA) where: Base-Base interactions energy: -357.387 where: short stacking energy: -134.287 Base-Backbone interact. energy: -0.116 local terms energy: -121.477811 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -32.633 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -612.130395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.130395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.436259 (E_RNA) where: Base-Base interactions energy: -444.467 where: short stacking energy: -169.982 Base-Backbone interact. energy: -0.131 local terms energy: -168.124597 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -612.898292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.898292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.544151 (E_RNA) where: Base-Base interactions energy: -446.778 where: short stacking energy: -174.538 Base-Backbone interact. energy: -0.159 local terms energy: -166.607215 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -52.946 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: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -602.048869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.048869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.860066 (E_RNA) where: Base-Base interactions energy: -445.289 where: short stacking energy: -168.584 Base-Backbone interact. energy: -0.001 local terms energy: -157.870673 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 0.811 (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: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -592.865723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.865723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.095195 (E_RNA) where: Base-Base interactions energy: -432.239 where: short stacking energy: -174.610 Base-Backbone interact. energy: -0.414 local terms energy: -160.441818 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -48.459 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: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -539.275084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.275084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.810805 (E_RNA) where: Base-Base interactions energy: -398.788 where: short stacking energy: -141.862 Base-Backbone interact. energy: 3.357 local terms energy: -144.380362 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -39.230 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: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -577.013034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.013034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.216848 (E_RNA) where: Base-Base interactions energy: -430.808 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.002 local terms energy: -146.407037 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -46.274 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: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -520.631170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.631170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.457601 (E_RNA) where: Base-Base interactions energy: -378.772 where: short stacking energy: -143.842 Base-Backbone interact. energy: 3.503 local terms energy: -146.188846 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -42.416 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: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -521.757406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.757406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.002443 (E_RNA) where: Base-Base interactions energy: -386.096 where: short stacking energy: -147.629 Base-Backbone interact. energy: -0.640 local terms energy: -139.955309 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -495.400233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.400233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.633533 (E_RNA) where: Base-Base interactions energy: -367.504 where: short stacking energy: -140.035 Base-Backbone interact. energy: -1.137 local terms energy: -128.992218 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 2.233 (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: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -467.389886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.389886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.806543 (E_RNA) where: Base-Base interactions energy: -352.417 where: short stacking energy: -127.381 Base-Backbone interact. energy: 0.836 local terms energy: -119.225942 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -34.139 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -613.080112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.080112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.232749 (E_RNA) where: Base-Base interactions energy: -439.505 where: short stacking energy: -171.461 Base-Backbone interact. energy: -0.042 local terms energy: -173.686315 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -50.229 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: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -609.592115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.592115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.744535 (E_RNA) where: Base-Base interactions energy: -450.462 where: short stacking energy: -171.679 Base-Backbone interact. energy: -0.001 local terms energy: -159.460354 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -600.536096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.536096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.749186 (E_RNA) where: Base-Base interactions energy: -443.353 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.001 local terms energy: -157.394817 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -587.655682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.655682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.190875 (E_RNA) where: Base-Base interactions energy: -440.774 where: short stacking energy: -168.138 Base-Backbone interact. energy: -0.002 local terms energy: -147.415368 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -582.621933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.621933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.914091 (E_RNA) where: Base-Base interactions energy: -431.673 where: short stacking energy: -165.425 Base-Backbone interact. energy: -0.289 local terms energy: -151.452033 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -518.714633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.714633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.641481 (E_RNA) where: Base-Base interactions energy: -384.723 where: short stacking energy: -144.544 Base-Backbone interact. energy: 3.317 local terms energy: -142.235351 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -542.834195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.834195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.211438 (E_RNA) where: Base-Base interactions energy: -395.059 where: short stacking energy: -138.089 Base-Backbone interact. energy: 0.245 local terms energy: -148.827077 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -39.426 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -517.612636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.612636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.228404 (E_RNA) where: Base-Base interactions energy: -381.368 where: short stacking energy: -145.831 Base-Backbone interact. energy: -0.859 local terms energy: -136.001290 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -486.128249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.128249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.877184 (E_RNA) where: Base-Base interactions energy: -362.429 where: short stacking energy: -136.340 Base-Backbone interact. energy: -0.075 local terms energy: -125.373704 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -474.465008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.465008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.148794 (E_RNA) where: Base-Base interactions energy: -376.835 where: short stacking energy: -136.195 Base-Backbone interact. energy: -0.163 local terms energy: -98.151216 where: bonds (distance) C4'-P energy: -9.266 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -31.389 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: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -608.438391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.438391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.965792 (E_RNA) where: Base-Base interactions energy: -441.845 where: short stacking energy: -169.004 Base-Backbone interact. energy: -0.001 local terms energy: -167.300420 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -605.513598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.513598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.912440 (E_RNA) where: Base-Base interactions energy: -443.780 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.004 local terms energy: -162.194159 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -597.984075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.984075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.036009 (E_RNA) where: Base-Base interactions energy: -440.840 where: short stacking energy: -167.056 Base-Backbone interact. energy: 0.633 local terms energy: -157.828934 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -50.968 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: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -584.199758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.199758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.310161 (E_RNA) where: Base-Base interactions energy: -439.207 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.290 local terms energy: -144.812881 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -581.782939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.782939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.919473 (E_RNA) where: Base-Base interactions energy: -431.196 where: short stacking energy: -161.159 Base-Backbone interact. energy: -0.002 local terms energy: -150.984982 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -541.571963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.571963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.360385 (E_RNA) where: Base-Base interactions energy: -402.605 where: short stacking energy: -158.697 Base-Backbone interact. energy: -0.779 local terms energy: -140.565447 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -519.765377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.765377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.922453 (E_RNA) where: Base-Base interactions energy: -374.684 where: short stacking energy: -139.793 Base-Backbone interact. energy: 3.358 local terms energy: -149.595974 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -38.847 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: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -511.791335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.791335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.283988 (E_RNA) where: Base-Base interactions energy: -389.358 where: short stacking energy: -153.882 Base-Backbone interact. energy: 0.169 local terms energy: -127.095230 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 4.493 (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: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -502.731780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.731780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.886200 (E_RNA) where: Base-Base interactions energy: -368.011 where: short stacking energy: -135.738 Base-Backbone interact. energy: -1.747 local terms energy: -135.128245 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -508.267039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.267039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.419500 (E_RNA) where: Base-Base interactions energy: -376.869 where: short stacking energy: -145.401 Base-Backbone interact. energy: -0.746 local terms energy: -132.804700 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -619.027249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.027249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.116918 (E_RNA) where: Base-Base interactions energy: -452.231 where: short stacking energy: -175.173 Base-Backbone interact. energy: -0.004 local terms energy: -168.602166 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -606.367106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.367106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.736288 (E_RNA) where: Base-Base interactions energy: -432.644 where: short stacking energy: -167.929 Base-Backbone interact. energy: -0.001 local terms energy: -174.091871 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -51.433 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: 140 Temperature: 1.000000 Total energy: -601.551267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.551267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.742032 (E_RNA) where: Base-Base interactions energy: -443.771 where: short stacking energy: -172.108 Base-Backbone interact. energy: -0.002 local terms energy: -157.969098 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -591.366529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.366529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.985463 (E_RNA) where: Base-Base interactions energy: -434.417 where: short stacking energy: -168.379 Base-Backbone interact. energy: -0.005 local terms energy: -157.563464 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -571.370776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.370776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.041127 (E_RNA) where: Base-Base interactions energy: -426.101 where: short stacking energy: -167.013 Base-Backbone interact. energy: 0.783 local terms energy: -146.723190 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -541.454232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.454232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.122488 (E_RNA) where: Base-Base interactions energy: -413.897 where: short stacking energy: -147.889 Base-Backbone interact. energy: 1.420 local terms energy: -131.992252 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -40.652 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.347 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -517.246639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.246639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.418269 (E_RNA) where: Base-Base interactions energy: -388.456 where: short stacking energy: -139.833 Base-Backbone interact. energy: 1.755 local terms energy: -132.717406 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -498.544877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.544877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.712071 (E_RNA) where: Base-Base interactions energy: -367.802 where: short stacking energy: -138.861 Base-Backbone interact. energy: -0.662 local terms energy: -134.248093 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 4.167 (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: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -509.410402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.410402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.234238 (E_RNA) where: Base-Base interactions energy: -374.276 where: short stacking energy: -143.453 Base-Backbone interact. energy: 3.641 local terms energy: -144.599815 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: 5.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -510.652240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.652240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.924293 (E_RNA) where: Base-Base interactions energy: -380.795 where: short stacking energy: -138.019 Base-Backbone interact. energy: -1.211 local terms energy: -129.917971 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -614.369689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.369689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.726433 (E_RNA) where: Base-Base interactions energy: -439.183 where: short stacking energy: -172.520 Base-Backbone interact. energy: -0.815 local terms energy: -176.068798 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -52.883 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -597.783185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.783185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.622757 (E_RNA) where: Base-Base interactions energy: -443.260 where: short stacking energy: -174.193 Base-Backbone interact. energy: -0.001 local terms energy: -155.361418 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -48.685 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: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -608.824387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.824387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.182457 (E_RNA) where: Base-Base interactions energy: -448.323 where: short stacking energy: -173.159 Base-Backbone interact. energy: -0.002 local terms energy: -161.111325 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -589.789589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.789589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.008070 (E_RNA) where: Base-Base interactions energy: -443.821 where: short stacking energy: -171.979 Base-Backbone interact. energy: -0.007 local terms energy: -146.179440 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -49.778 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: 141 Temperature: 1.100000 Total energy: -580.473819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.473819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.952900 (E_RNA) where: Base-Base interactions energy: -423.859 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.402 local terms energy: -156.891859 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -546.150073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.150073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.267667 (E_RNA) where: Base-Base interactions energy: -404.971 where: short stacking energy: -146.534 Base-Backbone interact. energy: 0.505 local terms energy: -143.722897 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.921 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -512.231114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.231114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.352948 (E_RNA) where: Base-Base interactions energy: -389.107 where: short stacking energy: -142.841 Base-Backbone interact. energy: 2.061 local terms energy: -127.306804 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -512.876945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.876945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.289204 (E_RNA) where: Base-Base interactions energy: -382.728 where: short stacking energy: -140.061 Base-Backbone interact. energy: 4.485 local terms energy: -137.046909 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -33.069 Dist. restrs. and SS energy: 2.412 (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: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -508.008772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.008772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.367701 (E_RNA) where: Base-Base interactions energy: -377.192 where: short stacking energy: -134.454 Base-Backbone interact. energy: 1.907 local terms energy: -133.354030 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -468.676689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.676689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.004413 (E_RNA) where: Base-Base interactions energy: -348.991 where: short stacking energy: -127.235 Base-Backbone interact. energy: 0.593 local terms energy: -125.606026 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -41.825 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -614.812402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.812402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.882975 (E_RNA) where: Base-Base interactions energy: -457.230 where: short stacking energy: -177.313 Base-Backbone interact. energy: -0.000 local terms energy: -158.526081 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -611.269184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.269184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.669049 (E_RNA) where: Base-Base interactions energy: -443.032 where: short stacking energy: -173.799 Base-Backbone interact. energy: -0.017 local terms energy: -168.619628 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -48.006 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: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -598.117717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.117717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.475085 (E_RNA) where: Base-Base interactions energy: -445.704 where: short stacking energy: -175.040 Base-Backbone interact. energy: -0.007 local terms energy: -152.764085 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -46.312 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: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -593.497577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.497577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.002783 (E_RNA) where: Base-Base interactions energy: -432.623 where: short stacking energy: -167.325 Base-Backbone interact. energy: -0.003 local terms energy: -161.377157 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -587.361242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.361242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.658082 (E_RNA) where: Base-Base interactions energy: -442.627 where: short stacking energy: -168.636 Base-Backbone interact. energy: -0.002 local terms energy: -145.029524 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -529.648671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.648671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.445865 (E_RNA) where: Base-Base interactions energy: -388.716 where: short stacking energy: -147.089 Base-Backbone interact. energy: 0.888 local terms energy: -149.327393 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.710 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -525.404456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.404456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.583103 (E_RNA) where: Base-Base interactions energy: -397.233 where: short stacking energy: -143.058 Base-Backbone interact. energy: 3.696 local terms energy: -132.045972 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -37.080 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -498.714325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.714325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.164505 (E_RNA) where: Base-Base interactions energy: -378.280 where: short stacking energy: -141.193 Base-Backbone interact. energy: 0.383 local terms energy: -122.267051 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 1.450 (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: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -487.982466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.982466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.130953 (E_RNA) where: Base-Base interactions energy: -363.103 where: short stacking energy: -138.442 Base-Backbone interact. energy: -0.636 local terms energy: -125.449209 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -488.065689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.065689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.605652 (E_RNA) where: Base-Base interactions energy: -380.641 where: short stacking energy: -138.374 Base-Backbone interact. energy: -1.665 local terms energy: -107.299870 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -610.506084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.506084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.580580 (E_RNA) where: Base-Base interactions energy: -449.162 where: short stacking energy: -169.344 Base-Backbone interact. energy: -0.008 local terms energy: -161.504863 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -603.102268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.102268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.268438 (E_RNA) where: Base-Base interactions energy: -447.706 where: short stacking energy: -175.025 Base-Backbone interact. energy: -0.038 local terms energy: -157.218101 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -53.274 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -597.147322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.147322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.264376 (E_RNA) where: Base-Base interactions energy: -436.810 where: short stacking energy: -169.154 Base-Backbone interact. energy: -0.005 local terms energy: -160.449050 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -49.191 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: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -589.371898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.371898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.546325 (E_RNA) where: Base-Base interactions energy: -438.704 where: short stacking energy: -167.558 Base-Backbone interact. energy: -0.697 local terms energy: -150.145622 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -591.716815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.716815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.148605 (E_RNA) where: Base-Base interactions energy: -432.709 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.000 local terms energy: -159.438927 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -526.321025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.321025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.654089 (E_RNA) where: Base-Base interactions energy: -391.546 where: short stacking energy: -147.598 Base-Backbone interact. energy: -0.192 local terms energy: -136.916125 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -36.542 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -521.350343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.350343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.068604 (E_RNA) where: Base-Base interactions energy: -394.841 where: short stacking energy: -146.275 Base-Backbone interact. energy: 1.967 local terms energy: -129.903072 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -500.868523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.868523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.796646 (E_RNA) where: Base-Base interactions energy: -375.795 where: short stacking energy: -134.890 Base-Backbone interact. energy: 1.313 local terms energy: -129.315137 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -493.710830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.710830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.745879 (E_RNA) where: Base-Base interactions energy: -359.954 where: short stacking energy: -137.057 Base-Backbone interact. energy: 0.373 local terms energy: -137.165225 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -493.710548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.710548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.946096 (E_RNA) where: Base-Base interactions energy: -368.919 where: short stacking energy: -140.150 Base-Backbone interact. energy: -0.294 local terms energy: -126.732550 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -607.348691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.348691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.602862 (E_RNA) where: Base-Base interactions energy: -440.533 where: short stacking energy: -171.417 Base-Backbone interact. energy: -0.042 local terms energy: -167.028013 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -610.381957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.381957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.825166 (E_RNA) where: Base-Base interactions energy: -443.453 where: short stacking energy: -174.618 Base-Backbone interact. energy: -0.427 local terms energy: -166.944921 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -51.107 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: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -598.793869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.793869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.267759 (E_RNA) where: Base-Base interactions energy: -440.009 where: short stacking energy: -166.654 Base-Backbone interact. energy: -0.001 local terms energy: -159.257821 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -50.416 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: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -594.772780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.772780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.401778 (E_RNA) where: Base-Base interactions energy: -437.059 where: short stacking energy: -169.682 Base-Backbone interact. energy: -0.000 local terms energy: -159.601213 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -599.790479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.790479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.406489 (E_RNA) where: Base-Base interactions energy: -442.896 where: short stacking energy: -176.783 Base-Backbone interact. energy: -0.122 local terms energy: -157.660954 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -524.247472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.247472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.039288 (E_RNA) where: Base-Base interactions energy: -385.316 where: short stacking energy: -141.883 Base-Backbone interact. energy: 1.315 local terms energy: -142.038568 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -34.557 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -526.702628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.702628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.519928 (E_RNA) where: Base-Base interactions energy: -402.280 where: short stacking energy: -150.595 Base-Backbone interact. energy: 1.508 local terms energy: -129.166974 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.419 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -515.503247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.503247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.458397 (E_RNA) where: Base-Base interactions energy: -387.399 where: short stacking energy: -144.930 Base-Backbone interact. energy: -1.059 local terms energy: -130.739313 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -511.332505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.332505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.744394 (E_RNA) where: Base-Base interactions energy: -398.661 where: short stacking energy: -143.561 Base-Backbone interact. energy: 3.073 local terms energy: -116.157125 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -39.453 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: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -518.010246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.010246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.154065 (E_RNA) where: Base-Base interactions energy: -393.825 where: short stacking energy: -140.516 Base-Backbone interact. energy: 0.525 local terms energy: -127.854144 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -13.234 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -612.078673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.078673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.247349 (E_RNA) where: Base-Base interactions energy: -452.698 where: short stacking energy: -173.699 Base-Backbone interact. energy: -0.002 local terms energy: -159.547362 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -609.397872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.397872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.019138 (E_RNA) where: Base-Base interactions energy: -445.270 where: short stacking energy: -171.192 Base-Backbone interact. energy: -0.002 local terms energy: -164.746772 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -50.221 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: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -600.590834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.590834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.196714 (E_RNA) where: Base-Base interactions energy: -437.329 where: short stacking energy: -172.008 Base-Backbone interact. energy: -0.418 local terms energy: -164.783391 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -598.892113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.892113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.215124 (E_RNA) where: Base-Base interactions energy: -436.904 where: short stacking energy: -168.929 Base-Backbone interact. energy: -0.015 local terms energy: -163.214196 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -580.477921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.477921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.149798 (E_RNA) where: Base-Base interactions energy: -431.406 where: short stacking energy: -161.277 Base-Backbone interact. energy: -0.000 local terms energy: -152.915103 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.172 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -531.536411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.536411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.317241 (E_RNA) where: Base-Base interactions energy: -399.892 where: short stacking energy: -145.644 Base-Backbone interact. energy: -0.515 local terms energy: -131.911071 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -41.138 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: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -502.789444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.789444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.025734 (E_RNA) where: Base-Base interactions energy: -374.085 where: short stacking energy: -134.362 Base-Backbone interact. energy: 1.704 local terms energy: -134.644842 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -33.101 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -507.361154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.361154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.903815 (E_RNA) where: Base-Base interactions energy: -377.211 where: short stacking energy: -143.688 Base-Backbone interact. energy: 0.228 local terms energy: -133.627195 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -510.523817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.523817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.729576 (E_RNA) where: Base-Base interactions energy: -384.119 where: short stacking energy: -141.439 Base-Backbone interact. energy: 0.804 local terms energy: -128.414556 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -500.457101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.457101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.335263 (E_RNA) where: Base-Base interactions energy: -379.133 where: short stacking energy: -143.211 Base-Backbone interact. energy: 3.427 local terms energy: -125.629037 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -37.751 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: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -613.566872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.566872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.625130 (E_RNA) where: Base-Base interactions energy: -451.646 where: short stacking energy: -174.199 Base-Backbone interact. energy: -0.041 local terms energy: -161.937569 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -611.890976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.890976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.168589 (E_RNA) where: Base-Base interactions energy: -445.724 where: short stacking energy: -171.861 Base-Backbone interact. energy: -0.001 local terms energy: -167.174014 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -601.437401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.437401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.672174 (E_RNA) where: Base-Base interactions energy: -439.625 where: short stacking energy: -172.409 Base-Backbone interact. energy: -0.000 local terms energy: -163.635889 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -597.192809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.192809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.802435 (E_RNA) where: Base-Base interactions energy: -432.589 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.001 local terms energy: -165.811862 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -583.009618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.009618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.140126 (E_RNA) where: Base-Base interactions energy: -426.133 where: short stacking energy: -164.698 Base-Backbone interact. energy: -0.045 local terms energy: -156.962510 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -540.130454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.130454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.988649 (E_RNA) where: Base-Base interactions energy: -393.288 where: short stacking energy: -148.257 Base-Backbone interact. energy: 0.802 local terms energy: -149.502796 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 1.858 (S_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: 146 Temperature: 1.200000 Total energy: -525.411925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.411925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.010145 (E_RNA) where: Base-Base interactions energy: -393.290 where: short stacking energy: -149.517 Base-Backbone interact. energy: -0.177 local terms energy: -136.700869 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 4.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -497.025835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.025835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.515293 (E_RNA) where: Base-Base interactions energy: -375.923 where: short stacking energy: -137.823 Base-Backbone interact. energy: 1.123 local terms energy: -125.715142 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -495.424648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.424648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.488965 (E_RNA) where: Base-Base interactions energy: -377.628 where: short stacking energy: -138.419 Base-Backbone interact. energy: 0.370 local terms energy: -119.230617 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -491.354908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.354908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.898358 (E_RNA) where: Base-Base interactions energy: -377.802 where: short stacking energy: -137.122 Base-Backbone interact. energy: -0.444 local terms energy: -119.652401 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 6.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -612.759618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.759618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.222590 (E_RNA) where: Base-Base interactions energy: -448.728 where: short stacking energy: -170.514 Base-Backbone interact. energy: -0.156 local terms energy: -164.338864 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -49.844 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: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -605.297301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.297301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.604136 (E_RNA) where: Base-Base interactions energy: -432.828 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.238 local terms energy: -172.537856 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -51.219 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: 147 Temperature: 1.000000 Total energy: -602.526035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.526035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.754174 (E_RNA) where: Base-Base interactions energy: -449.798 where: short stacking energy: -173.681 Base-Backbone interact. energy: -0.273 local terms energy: -152.682785 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -48.558 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: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -584.902937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.902937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.350221 (E_RNA) where: Base-Base interactions energy: -439.444 where: short stacking energy: -165.171 Base-Backbone interact. energy: -0.003 local terms energy: -147.369433 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -585.475661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.475661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.928912 (E_RNA) where: Base-Base interactions energy: -433.357 where: short stacking energy: -169.543 Base-Backbone interact. energy: -0.001 local terms energy: -152.592438 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -548.147234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.147234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.563951 (E_RNA) where: Base-Base interactions energy: -408.535 where: short stacking energy: -155.105 Base-Backbone interact. energy: 1.357 local terms energy: -141.385258 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -541.739933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.739933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.868674 (E_RNA) where: Base-Base interactions energy: -407.872 where: short stacking energy: -156.444 Base-Backbone interact. energy: -0.423 local terms energy: -134.757335 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -509.940216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.940216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.969439 (E_RNA) where: Base-Base interactions energy: -373.910 where: short stacking energy: -137.098 Base-Backbone interact. energy: -0.336 local terms energy: -137.724083 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -486.682655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.682655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.613393 (E_RNA) where: Base-Base interactions energy: -374.024 where: short stacking energy: -140.996 Base-Backbone interact. energy: 4.911 local terms energy: -121.500592 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 3.931 (S_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: -490.571766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.571766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.112018 (E_RNA) where: Base-Base interactions energy: -367.051 where: short stacking energy: -143.610 Base-Backbone interact. energy: 1.953 local terms energy: -128.013687 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 2.540 (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: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -624.719024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.719024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.878659 (E_RNA) where: Base-Base interactions energy: -454.229 where: short stacking energy: -175.262 Base-Backbone interact. energy: -0.041 local terms energy: -170.609170 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -52.376 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -604.651735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.651735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.847736 (E_RNA) where: Base-Base interactions energy: -444.380 where: short stacking energy: -174.517 Base-Backbone interact. energy: -0.043 local terms energy: -160.425370 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -48.603 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: 148 Temperature: 1.000000 Total energy: -598.253559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.253559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.821525 (E_RNA) where: Base-Base interactions energy: -440.078 where: short stacking energy: -169.663 Base-Backbone interact. energy: -0.286 local terms energy: -159.168529 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -595.975340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.975340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.625619 (E_RNA) where: Base-Base interactions energy: -436.148 where: short stacking energy: -167.655 Base-Backbone interact. energy: -0.007 local terms energy: -160.470809 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -49.802 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: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -563.444158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.444158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.500687 (E_RNA) where: Base-Base interactions energy: -422.521 where: short stacking energy: -165.668 Base-Backbone interact. energy: 1.074 local terms energy: -143.053024 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -40.690 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: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -595.952162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.952162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.346553 (E_RNA) where: Base-Base interactions energy: -435.691 where: short stacking energy: -171.268 Base-Backbone interact. energy: -0.002 local terms energy: -163.634890 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.981 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -528.320435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.320435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.516109 (E_RNA) where: Base-Base interactions energy: -400.036 where: short stacking energy: -150.634 Base-Backbone interact. energy: 0.758 local terms energy: -130.238901 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -505.377172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.377172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.886590 (E_RNA) where: Base-Base interactions energy: -382.306 where: short stacking energy: -140.320 Base-Backbone interact. energy: -0.315 local terms energy: -124.266399 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -491.912142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.912142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.541004 (E_RNA) where: Base-Base interactions energy: -377.715 where: short stacking energy: -131.030 Base-Backbone interact. energy: 1.111 local terms energy: -121.936619 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 6.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -500.412857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.412857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.399849 (E_RNA) where: Base-Base interactions energy: -375.623 where: short stacking energy: -141.561 Base-Backbone interact. energy: -0.623 local terms energy: -128.153518 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -608.757609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.757609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.000090 (E_RNA) where: Base-Base interactions energy: -438.533 where: short stacking energy: -164.448 Base-Backbone interact. energy: -0.000 local terms energy: -170.466531 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -615.798226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.798226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.869110 (E_RNA) where: Base-Base interactions energy: -446.071 where: short stacking energy: -173.931 Base-Backbone interact. energy: -0.248 local terms energy: -169.549596 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -603.069201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.069201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.388931 (E_RNA) where: Base-Base interactions energy: -442.837 where: short stacking energy: -170.567 Base-Backbone interact. energy: -0.000 local terms energy: -160.551329 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -590.060874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.060874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.196448 (E_RNA) where: Base-Base interactions energy: -438.540 where: short stacking energy: -165.489 Base-Backbone interact. energy: -0.000 local terms energy: -151.655506 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -555.322491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.322491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.321435 (E_RNA) where: Base-Base interactions energy: -412.105 where: short stacking energy: -155.709 Base-Backbone interact. energy: 1.305 local terms energy: -145.521223 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -39.845 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: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -580.433317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.433317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.595003 (E_RNA) where: Base-Base interactions energy: -432.447 where: short stacking energy: -166.077 Base-Backbone interact. energy: 0.331 local terms energy: -149.800623 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -516.287479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.287479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.878902 (E_RNA) where: Base-Base interactions energy: -375.426 where: short stacking energy: -138.130 Base-Backbone interact. energy: -0.943 local terms energy: -142.509840 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -498.631608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.631608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.849167 (E_RNA) where: Base-Base interactions energy: -373.576 where: short stacking energy: -131.811 Base-Backbone interact. energy: 1.631 local terms energy: -129.904930 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -34.509 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -499.122372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.122372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.606048 (E_RNA) where: Base-Base interactions energy: -382.318 where: short stacking energy: -145.083 Base-Backbone interact. energy: 1.780 local terms energy: -121.068434 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -12.527 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -503.000940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.000940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.543277 (E_RNA) where: Base-Base interactions energy: -374.372 where: short stacking energy: -140.750 Base-Backbone interact. energy: -0.730 local terms energy: -129.441148 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -611.423441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.423441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.677887 (E_RNA) where: Base-Base interactions energy: -446.005 where: short stacking energy: -172.316 Base-Backbone interact. energy: -0.002 local terms energy: -165.671313 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -609.470686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.470686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.078774 (E_RNA) where: Base-Base interactions energy: -440.206 where: short stacking energy: -168.878 Base-Backbone interact. energy: -0.029 local terms energy: -170.731348 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -609.287319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.287319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.633298 (E_RNA) where: Base-Base interactions energy: -451.324 where: short stacking energy: -174.223 Base-Backbone interact. energy: -0.001 local terms energy: -158.890519 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -601.747886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.747886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.182514 (E_RNA) where: Base-Base interactions energy: -450.327 where: short stacking energy: -177.194 Base-Backbone interact. energy: -0.002 local terms energy: -151.853567 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -50.056 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: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -582.897373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.897373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.323485 (E_RNA) where: Base-Base interactions energy: -423.581 where: short stacking energy: -168.225 Base-Backbone interact. energy: -0.293 local terms energy: -159.449668 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -50.485 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: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -549.304054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.304054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.388373 (E_RNA) where: Base-Base interactions energy: -405.857 where: short stacking energy: -151.947 Base-Backbone interact. energy: -0.842 local terms energy: -145.688620 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -42.684 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -516.513436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.513436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.920180 (E_RNA) where: Base-Base interactions energy: -388.276 where: short stacking energy: -144.737 Base-Backbone interact. energy: -0.432 local terms energy: -131.211476 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 3.407 (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: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -515.595056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.595056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.050357 (E_RNA) where: Base-Base interactions energy: -388.674 where: short stacking energy: -144.967 Base-Backbone interact. energy: -1.453 local terms energy: -125.923291 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -38.501 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: 150 Temperature: 1.300000 Total energy: -521.464386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.464386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.293241 (E_RNA) where: Base-Base interactions energy: -391.566 where: short stacking energy: -144.090 Base-Backbone interact. energy: -0.673 local terms energy: -130.055089 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -36.232 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: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -499.928014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.928014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.023130 (E_RNA) where: Base-Base interactions energy: -380.970 where: short stacking energy: -140.172 Base-Backbone interact. energy: -0.446 local terms energy: -119.607133 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -610.117369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.117369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.704948 (E_RNA) where: Base-Base interactions energy: -447.959 where: short stacking energy: -174.163 Base-Backbone interact. energy: -0.177 local terms energy: -165.504382 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.936 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -619.250538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.250538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.535467 (E_RNA) where: Base-Base interactions energy: -453.800 where: short stacking energy: -175.290 Base-Backbone interact. energy: -0.158 local terms energy: -165.577545 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -52.515 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -599.974644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.974644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.329795 (E_RNA) where: Base-Base interactions energy: -442.967 where: short stacking energy: -166.455 Base-Backbone interact. energy: -0.001 local terms energy: -157.384551 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -588.162688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.162688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.308663 (E_RNA) where: Base-Base interactions energy: -440.076 where: short stacking energy: -167.386 Base-Backbone interact. energy: -0.002 local terms energy: -148.230321 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -585.233116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.233116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.598522 (E_RNA) where: Base-Base interactions energy: -436.947 where: short stacking energy: -170.004 Base-Backbone interact. energy: -0.000 local terms energy: -148.661158 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -548.699832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.699832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.102160 (E_RNA) where: Base-Base interactions energy: -406.994 where: short stacking energy: -152.480 Base-Backbone interact. energy: 0.014 local terms energy: -142.635624 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -43.153 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -528.528219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.528219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.721829 (E_RNA) where: Base-Base interactions energy: -392.294 where: short stacking energy: -137.959 Base-Backbone interact. energy: 1.755 local terms energy: -138.182883 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -38.765 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: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -514.901890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.901890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.728245 (E_RNA) where: Base-Base interactions energy: -385.552 where: short stacking energy: -146.805 Base-Backbone interact. energy: 1.686 local terms energy: -131.861915 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -37.546 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: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -513.378918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.378918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.281795 (E_RNA) where: Base-Base interactions energy: -395.782 where: short stacking energy: -155.026 Base-Backbone interact. energy: 5.640 local terms energy: -124.240066 where: bonds (distance) C4'-P energy: -7.094 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -495.571129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.571129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.153962 (E_RNA) where: Base-Base interactions energy: -373.712 where: short stacking energy: -137.168 Base-Backbone interact. energy: -1.964 local terms energy: -124.478364 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -612.833801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.833801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.948862 (E_RNA) where: Base-Base interactions energy: -454.704 where: short stacking energy: -178.227 Base-Backbone interact. energy: -0.042 local terms energy: -159.723649 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -612.147739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.147739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.377828 (E_RNA) where: Base-Base interactions energy: -454.970 where: short stacking energy: -177.026 Base-Backbone interact. energy: -0.000 local terms energy: -157.407300 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -599.324023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.324023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.424186 (E_RNA) where: Base-Base interactions energy: -446.630 where: short stacking energy: -169.130 Base-Backbone interact. energy: -0.012 local terms energy: -153.176745 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -582.376588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.376588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.126903 (E_RNA) where: Base-Base interactions energy: -420.240 where: short stacking energy: -158.700 Base-Backbone interact. energy: -0.123 local terms energy: -162.763987 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -47.236 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: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -580.139716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.139716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.777774 (E_RNA) where: Base-Base interactions energy: -425.820 where: short stacking energy: -163.436 Base-Backbone interact. energy: -0.609 local terms energy: -154.348248 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -552.584333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.584333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.935254 (E_RNA) where: Base-Base interactions energy: -409.066 where: short stacking energy: -154.685 Base-Backbone interact. energy: -0.150 local terms energy: -144.719485 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -40.470 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: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -518.632615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.632615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.666741 (E_RNA) where: Base-Base interactions energy: -390.046 where: short stacking energy: -153.355 Base-Backbone interact. energy: -0.347 local terms energy: -132.274547 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -504.455942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.455942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.512208 (E_RNA) where: Base-Base interactions energy: -363.680 where: short stacking energy: -133.078 Base-Backbone interact. energy: 0.743 local terms energy: -144.575024 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -503.895109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.895109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.710433 (E_RNA) where: Base-Base interactions energy: -389.568 where: short stacking energy: -142.594 Base-Backbone interact. energy: 0.965 local terms energy: -118.107233 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -38.238 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: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -484.167382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.167382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.651855 (E_RNA) where: Base-Base interactions energy: -359.135 where: short stacking energy: -140.365 Base-Backbone interact. energy: 5.764 local terms energy: -133.315915 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -610.815084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.815084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.112346 (E_RNA) where: Base-Base interactions energy: -443.766 where: short stacking energy: -174.545 Base-Backbone interact. energy: -0.001 local terms energy: -167.346253 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -49.699 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: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -611.549798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.549798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.803538 (E_RNA) where: Base-Base interactions energy: -446.411 where: short stacking energy: -171.467 Base-Backbone interact. energy: -0.043 local terms energy: -167.228296 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.878 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -608.837680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.837680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.375786 (E_RNA) where: Base-Base interactions energy: -438.566 where: short stacking energy: -169.595 Base-Backbone interact. energy: -0.279 local terms energy: -170.529943 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -50.542 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: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -592.371992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.371992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.671652 (E_RNA) where: Base-Base interactions energy: -438.867 where: short stacking energy: -164.519 Base-Backbone interact. energy: -0.002 local terms energy: -153.801928 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -582.873707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.873707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.129624 (E_RNA) where: Base-Base interactions energy: -432.453 where: short stacking energy: -166.373 Base-Backbone interact. energy: -0.257 local terms energy: -150.419515 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -533.533520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.533520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.396122 (E_RNA) where: Base-Base interactions energy: -395.934 where: short stacking energy: -145.830 Base-Backbone interact. energy: -0.520 local terms energy: -138.942278 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 1.863 (S_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: 153 Temperature: 1.200000 Total energy: -522.568997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.568997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.899613 (E_RNA) where: Base-Base interactions energy: -378.731 where: short stacking energy: -144.559 Base-Backbone interact. energy: -0.816 local terms energy: -145.353029 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 2.331 (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: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -507.603327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.603327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.065891 (E_RNA) where: Base-Base interactions energy: -376.218 where: short stacking energy: -138.015 Base-Backbone interact. energy: 2.321 local terms energy: -136.169065 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -516.642515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.642515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.243267 (E_RNA) where: Base-Base interactions energy: -387.492 where: short stacking energy: -141.371 Base-Backbone interact. energy: 1.307 local terms energy: -131.057398 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -499.220492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.220492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.199449 (E_RNA) where: Base-Base interactions energy: -377.243 where: short stacking energy: -138.466 Base-Backbone interact. energy: -1.275 local terms energy: -125.189030 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -620.474181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.474181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.823820 (E_RNA) where: Base-Base interactions energy: -450.498 where: short stacking energy: -177.341 Base-Backbone interact. energy: -0.371 local terms energy: -169.955135 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -52.485 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: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -613.863459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.863459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.008984 (E_RNA) where: Base-Base interactions energy: -447.604 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.239 local terms energy: -166.166174 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -51.474 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: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -608.207955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.207955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.382150 (E_RNA) where: Base-Base interactions energy: -448.647 where: short stacking energy: -171.306 Base-Backbone interact. energy: -0.436 local terms energy: -160.594252 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -52.563 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -611.197887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.197887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.663666 (E_RNA) where: Base-Base interactions energy: -448.687 where: short stacking energy: -179.357 Base-Backbone interact. energy: -0.493 local terms energy: -162.483997 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -51.877 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: 5, replica: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -579.987247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.987247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.212666 (E_RNA) where: Base-Base interactions energy: -430.576 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.003 local terms energy: -150.051004 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -530.225240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.225240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.051581 (E_RNA) where: Base-Base interactions energy: -397.274 where: short stacking energy: -151.428 Base-Backbone interact. energy: -0.229 local terms energy: -134.224293 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -524.270194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.270194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.234245 (E_RNA) where: Base-Base interactions energy: -394.383 where: short stacking energy: -145.609 Base-Backbone interact. energy: -0.571 local terms energy: -131.280062 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -532.109798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.109798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.377221 (E_RNA) where: Base-Base interactions energy: -391.614 where: short stacking energy: -144.360 Base-Backbone interact. energy: 4.412 local terms energy: -146.175968 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 1.267 (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: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -496.667233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.667233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.452999 (E_RNA) where: Base-Base interactions energy: -381.884 where: short stacking energy: -148.237 Base-Backbone interact. energy: 0.649 local terms energy: -116.268820 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -481.141043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.141043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.579069 (E_RNA) where: Base-Base interactions energy: -361.960 where: short stacking energy: -132.778 Base-Backbone interact. energy: 0.027 local terms energy: -119.645591 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -34.873 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: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -613.329267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.329267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.561308 (E_RNA) where: Base-Base interactions energy: -445.005 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.000 local terms energy: -168.921037 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -610.440806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.440806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.932044 (E_RNA) where: Base-Base interactions energy: -448.628 where: short stacking energy: -172.429 Base-Backbone interact. energy: -0.217 local terms energy: -162.086716 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -50.282 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: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -601.101322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.101322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.710509 (E_RNA) where: Base-Base interactions energy: -438.452 where: short stacking energy: -169.846 Base-Backbone interact. energy: -0.127 local terms energy: -163.130647 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -49.638 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: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -592.472832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.472832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.879495 (E_RNA) where: Base-Base interactions energy: -443.214 where: short stacking energy: -169.631 Base-Backbone interact. energy: -0.001 local terms energy: -149.917743 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -589.253353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.253353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.533099 (E_RNA) where: Base-Base interactions energy: -427.434 where: short stacking energy: -166.521 Base-Backbone interact. energy: -0.523 local terms energy: -161.576275 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -50.020 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: 155 Temperature: 1.150000 Total energy: -521.378107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.378107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.812235 (E_RNA) where: Base-Base interactions energy: -384.235 where: short stacking energy: -142.874 Base-Backbone interact. energy: -1.517 local terms energy: -137.818554 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -515.767216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.767216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.255655 (E_RNA) where: Base-Base interactions energy: -380.783 where: short stacking energy: -143.132 Base-Backbone interact. energy: -0.490 local terms energy: -134.982906 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -516.882367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.882367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.306864 (E_RNA) where: Base-Base interactions energy: -391.538 where: short stacking energy: -137.964 Base-Backbone interact. energy: 2.756 local terms energy: -128.524686 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -39.792 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: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -495.417549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.417549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.874345 (E_RNA) where: Base-Base interactions energy: -381.133 where: short stacking energy: -145.201 Base-Backbone interact. energy: -0.115 local terms energy: -115.626801 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 1.457 (S_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: 155 Temperature: 1.350000 Total energy: -492.183296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.183296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.307450 (E_RNA) where: Base-Base interactions energy: -372.821 where: short stacking energy: -137.496 Base-Backbone interact. energy: -0.575 local terms energy: -122.911711 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 4.124 (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: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -618.049070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.049070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.789785 (E_RNA) where: Base-Base interactions energy: -447.377 where: short stacking energy: -166.573 Base-Backbone interact. energy: 0.334 local terms energy: -171.746719 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -50.342 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: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -607.051687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.051687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.700166 (E_RNA) where: Base-Base interactions energy: -446.462 where: short stacking energy: -178.471 Base-Backbone interact. energy: -0.057 local terms energy: -161.181810 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -49.501 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: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -602.685594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.685594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.056456 (E_RNA) where: Base-Base interactions energy: -440.617 where: short stacking energy: -172.161 Base-Backbone interact. energy: -0.001 local terms energy: -162.438097 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -587.743883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.743883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.902276 (E_RNA) where: Base-Base interactions energy: -437.514 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.000 local terms energy: -151.229293 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -583.824492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.824492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.333046 (E_RNA) where: Base-Base interactions energy: -428.361 where: short stacking energy: -171.673 Base-Backbone interact. energy: -0.001 local terms energy: -155.970682 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -535.652842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.652842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.515368 (E_RNA) where: Base-Base interactions energy: -397.685 where: short stacking energy: -150.997 Base-Backbone interact. energy: 1.437 local terms energy: -140.699732 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -538.353311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.353311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.948143 (E_RNA) where: Base-Base interactions energy: -395.494 where: short stacking energy: -148.875 Base-Backbone interact. energy: 1.615 local terms energy: -145.501304 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -509.107303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.107303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.545030 (E_RNA) where: Base-Base interactions energy: -385.196 where: short stacking energy: -138.088 Base-Backbone interact. energy: 1.273 local terms energy: -125.622728 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -37.468 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: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -495.357431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.357431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.619480 (E_RNA) where: Base-Base interactions energy: -381.534 where: short stacking energy: -136.899 Base-Backbone interact. energy: -0.486 local terms energy: -115.599014 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: 2.262 (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: 156 Temperature: 1.350000 Total energy: -509.858038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.858038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.279106 (E_RNA) where: Base-Base interactions energy: -385.657 where: short stacking energy: -138.425 Base-Backbone interact. energy: -0.495 local terms energy: -125.127104 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -614.761830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.761830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.868529 (E_RNA) where: Base-Base interactions energy: -453.997 where: short stacking energy: -176.719 Base-Backbone interact. energy: -0.289 local terms energy: -160.582732 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -600.165063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.165063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.320361 (E_RNA) where: Base-Base interactions energy: -440.944 where: short stacking energy: -175.754 Base-Backbone interact. energy: -0.001 local terms energy: -159.528376 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -606.257519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.257519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.539704 (E_RNA) where: Base-Base interactions energy: -441.906 where: short stacking energy: -171.652 Base-Backbone interact. energy: -0.042 local terms energy: -164.591836 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -583.636626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.636626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.392721 (E_RNA) where: Base-Base interactions energy: -439.941 where: short stacking energy: -167.076 Base-Backbone interact. energy: -0.005 local terms energy: -144.619172 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -585.922438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.922438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.226999 (E_RNA) where: Base-Base interactions energy: -433.824 where: short stacking energy: -165.886 Base-Backbone interact. energy: -0.001 local terms energy: -152.402546 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -44.514 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -533.835727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.835727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.493904 (E_RNA) where: Base-Base interactions energy: -392.673 where: short stacking energy: -150.680 Base-Backbone interact. energy: 2.451 local terms energy: -144.271539 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -525.344463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.344463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.971315 (E_RNA) where: Base-Base interactions energy: -385.951 where: short stacking energy: -143.702 Base-Backbone interact. energy: 0.109 local terms energy: -141.229218 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -42.408 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -511.950139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.950139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.003969 (E_RNA) where: Base-Base interactions energy: -393.913 where: short stacking energy: -139.963 Base-Backbone interact. energy: 0.079 local terms energy: -122.170113 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -500.818498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.818498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.280173 (E_RNA) where: Base-Base interactions energy: -368.716 where: short stacking energy: -130.091 Base-Backbone interact. energy: -0.839 local terms energy: -132.725181 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -502.368412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.368412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.371088 (E_RNA) where: Base-Base interactions energy: -388.568 where: short stacking energy: -138.105 Base-Backbone interact. energy: 0.429 local terms energy: -116.231893 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -612.294396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.294396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.555011 (E_RNA) where: Base-Base interactions energy: -451.685 where: short stacking energy: -169.865 Base-Backbone interact. energy: -0.014 local terms energy: -161.715356 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -606.255881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.255881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.691283 (E_RNA) where: Base-Base interactions energy: -449.099 where: short stacking energy: -174.952 Base-Backbone interact. energy: -0.002 local terms energy: -157.590219 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -49.178 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: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -594.529943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.529943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.809514 (E_RNA) where: Base-Base interactions energy: -434.697 where: short stacking energy: -164.026 Base-Backbone interact. energy: -0.008 local terms energy: -160.103903 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -49.574 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: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -600.608838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.608838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.721642 (E_RNA) where: Base-Base interactions energy: -441.046 where: short stacking energy: -167.710 Base-Backbone interact. energy: -0.128 local terms energy: -159.905695 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -52.241 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -586.129276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.129276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.278050 (E_RNA) where: Base-Base interactions energy: -436.763 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.043 local terms energy: -149.471953 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -50.113 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: 158 Temperature: 1.150000 Total energy: -530.344646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.344646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.927419 (E_RNA) where: Base-Base interactions energy: -410.809 where: short stacking energy: -150.336 Base-Backbone interact. energy: -0.834 local terms energy: -119.752078 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -528.687315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.687315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.187697 (E_RNA) where: Base-Base interactions energy: -389.295 where: short stacking energy: -142.511 Base-Backbone interact. energy: -0.107 local terms energy: -139.917348 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -512.166644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.166644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.978433 (E_RNA) where: Base-Base interactions energy: -384.936 where: short stacking energy: -145.161 Base-Backbone interact. energy: 2.975 local terms energy: -131.017519 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -38.144 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: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -488.055081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.055081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.165297 (E_RNA) where: Base-Base interactions energy: -363.520 where: short stacking energy: -124.933 Base-Backbone interact. energy: 1.288 local terms energy: -127.933536 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -489.773121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.773121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.907886 (E_RNA) where: Base-Base interactions energy: -364.727 where: short stacking energy: -131.251 Base-Backbone interact. energy: -0.265 local terms energy: -126.916733 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -605.969610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.969610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.228594 (E_RNA) where: Base-Base interactions energy: -452.962 where: short stacking energy: -172.797 Base-Backbone interact. energy: -0.043 local terms energy: -153.223621 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -47.069 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: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -605.803556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.803556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.056019 (E_RNA) where: Base-Base interactions energy: -446.742 where: short stacking energy: -175.473 Base-Backbone interact. energy: -0.001 local terms energy: -159.313022 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -48.822 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: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -602.032949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.032949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.276758 (E_RNA) where: Base-Base interactions energy: -433.981 where: short stacking energy: -164.182 Base-Backbone interact. energy: -0.015 local terms energy: -168.311008 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -52.383 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -600.190467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.190467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.691181 (E_RNA) where: Base-Base interactions energy: -434.914 where: short stacking energy: -162.411 Base-Backbone interact. energy: -0.590 local terms energy: -165.187424 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -49.055 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: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -589.895262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.895262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.229226 (E_RNA) where: Base-Base interactions energy: -427.005 where: short stacking energy: -166.912 Base-Backbone interact. energy: -0.000 local terms energy: -164.223629 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -545.958953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.958953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.476908 (E_RNA) where: Base-Base interactions energy: -393.395 where: short stacking energy: -141.945 Base-Backbone interact. energy: -0.962 local terms energy: -152.119711 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -40.354 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: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -526.184710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.184710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.067032 (E_RNA) where: Base-Base interactions energy: -388.384 where: short stacking energy: -146.317 Base-Backbone interact. energy: -1.547 local terms energy: -137.291881 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -43.586 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -512.908689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.908689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.324108 (E_RNA) where: Base-Base interactions energy: -394.509 where: short stacking energy: -150.125 Base-Backbone interact. energy: 0.927 local terms energy: -119.742546 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -509.726295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.726295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.668529 (E_RNA) where: Base-Base interactions energy: -386.739 where: short stacking energy: -140.190 Base-Backbone interact. energy: 2.290 local terms energy: -127.219087 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: 1.942 (S_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: -503.006028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.006028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.833461 (E_RNA) where: Base-Base interactions energy: -382.243 where: short stacking energy: -139.353 Base-Backbone interact. energy: 0.253 local terms energy: -121.842942 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -615.433731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.433731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.568993 (E_RNA) where: Base-Base interactions energy: -451.641 where: short stacking energy: -167.891 Base-Backbone interact. energy: -0.001 local terms energy: -163.926684 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -608.133019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.133019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.493954 (E_RNA) where: Base-Base interactions energy: -446.884 where: short stacking energy: -170.068 Base-Backbone interact. energy: -0.410 local terms energy: -161.200092 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -601.438225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.438225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.645302 (E_RNA) where: Base-Base interactions energy: -443.513 where: short stacking energy: -167.231 Base-Backbone interact. energy: -0.001 local terms energy: -158.696614 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -587.836278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.836278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.175217 (E_RNA) where: Base-Base interactions energy: -433.404 where: short stacking energy: -164.254 Base-Backbone interact. energy: -0.047 local terms energy: -154.724021 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -589.858454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.858454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.464776 (E_RNA) where: Base-Base interactions energy: -435.942 where: short stacking energy: -165.734 Base-Backbone interact. energy: -0.001 local terms energy: -154.521719 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -47.375 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: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -532.519557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.519557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.852970 (E_RNA) where: Base-Base interactions energy: -395.138 where: short stacking energy: -140.302 Base-Backbone interact. energy: -0.743 local terms energy: -136.972059 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -530.633694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.633694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.244572 (E_RNA) where: Base-Base interactions energy: -385.345 where: short stacking energy: -143.301 Base-Backbone interact. energy: -1.355 local terms energy: -145.767875 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -531.665234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.665234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.625600 (E_RNA) where: Base-Base interactions energy: -388.443 where: short stacking energy: -147.529 Base-Backbone interact. energy: -1.244 local terms energy: -142.938835 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -530.773355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.773355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.249068 (E_RNA) where: Base-Base interactions energy: -401.245 where: short stacking energy: -139.876 Base-Backbone interact. energy: -0.410 local terms energy: -129.593436 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -36.753 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: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -510.998043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.998043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.532050 (E_RNA) where: Base-Base interactions energy: -372.503 where: short stacking energy: -134.282 Base-Backbone interact. energy: -1.503 local terms energy: -138.525667 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -615.273593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.273593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.384224 (E_RNA) where: Base-Base interactions energy: -447.856 where: short stacking energy: -170.657 Base-Backbone interact. energy: -0.000 local terms energy: -167.528237 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -612.566650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.566650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.806347 (E_RNA) where: Base-Base interactions energy: -439.741 where: short stacking energy: -171.425 Base-Backbone interact. energy: -0.122 local terms energy: -172.942756 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -592.024338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.024338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.491592 (E_RNA) where: Base-Base interactions energy: -439.136 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.037 local terms energy: -153.318044 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -46.360 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: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -588.596503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.596503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.895366 (E_RNA) where: Base-Base interactions energy: -434.771 where: short stacking energy: -169.091 Base-Backbone interact. energy: -0.290 local terms energy: -153.834667 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -50.299 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: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -586.879090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.879090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.249916 (E_RNA) where: Base-Base interactions energy: -436.456 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.012 local terms energy: -150.781504 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -50.888 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: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -541.460129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.460129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.066479 (E_RNA) where: Base-Base interactions energy: -403.113 where: short stacking energy: -161.269 Base-Backbone interact. energy: 0.665 local terms energy: -141.139801 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -531.579976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.579976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.033975 (E_RNA) where: Base-Base interactions energy: -403.681 where: short stacking energy: -151.629 Base-Backbone interact. energy: 0.915 local terms energy: -129.706186 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -509.057051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.057051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.868096 (E_RNA) where: Base-Base interactions energy: -381.691 where: short stacking energy: -138.127 Base-Backbone interact. energy: 1.503 local terms energy: -130.680804 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -502.321144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.321144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.696559 (E_RNA) where: Base-Base interactions energy: -379.386 where: short stacking energy: -140.106 Base-Backbone interact. energy: -0.257 local terms energy: -123.109472 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -504.476691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.476691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.552230 (E_RNA) where: Base-Base interactions energy: -364.060 where: short stacking energy: -138.023 Base-Backbone interact. energy: 0.074 local terms energy: -142.566412 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -615.171652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.171652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.307367 (E_RNA) where: Base-Base interactions energy: -454.954 where: short stacking energy: -175.216 Base-Backbone interact. energy: -0.041 local terms energy: -160.311970 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -50.032 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: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -605.492987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.492987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.624511 (E_RNA) where: Base-Base interactions energy: -441.139 where: short stacking energy: -169.350 Base-Backbone interact. energy: -0.003 local terms energy: -164.483168 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -49.824 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: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -599.226471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.226471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.351118 (E_RNA) where: Base-Base interactions energy: -440.412 where: short stacking energy: -168.570 Base-Backbone interact. energy: -0.001 local terms energy: -158.938095 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -46.720 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: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -597.644214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.644214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.762225 (E_RNA) where: Base-Base interactions energy: -431.309 where: short stacking energy: -169.681 Base-Backbone interact. energy: -0.004 local terms energy: -166.449139 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -589.042394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.042394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.725998 (E_RNA) where: Base-Base interactions energy: -433.317 where: short stacking energy: -163.903 Base-Backbone interact. energy: -0.001 local terms energy: -156.408021 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -48.504 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: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -525.953597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.953597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.961479 (E_RNA) where: Base-Base interactions energy: -397.005 where: short stacking energy: -149.174 Base-Backbone interact. energy: 3.680 local terms energy: -138.557324 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -522.025520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.025520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.640057 (E_RNA) where: Base-Base interactions energy: -381.963 where: short stacking energy: -140.627 Base-Backbone interact. energy: -0.504 local terms energy: -140.173039 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -38.123 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: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -524.380700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.380700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.806177 (E_RNA) where: Base-Base interactions energy: -398.997 where: short stacking energy: -150.158 Base-Backbone interact. energy: 0.625 local terms energy: -127.434390 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -488.432191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.432191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.186693 (E_RNA) where: Base-Base interactions energy: -372.566 where: short stacking energy: -134.612 Base-Backbone interact. energy: 2.362 local terms energy: -119.982271 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -508.301655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.301655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.897050 (E_RNA) where: Base-Base interactions energy: -373.053 where: short stacking energy: -142.658 Base-Backbone interact. energy: 4.940 local terms energy: -144.784088 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 4.595 (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: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -618.004663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.004663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.346687 (E_RNA) where: Base-Base interactions energy: -452.316 where: short stacking energy: -172.084 Base-Backbone interact. energy: -0.122 local terms energy: -165.908122 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -603.223589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.223589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.712810 (E_RNA) where: Base-Base interactions energy: -431.724 where: short stacking energy: -166.945 Base-Backbone interact. energy: -0.001 local terms energy: -171.988526 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -50.459 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: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -598.107749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.107749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.712280 (E_RNA) where: Base-Base interactions energy: -435.299 where: short stacking energy: -169.524 Base-Backbone interact. energy: -0.002 local terms energy: -163.411403 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -50.083 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: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -592.985155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.985155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.395326 (E_RNA) where: Base-Base interactions energy: -437.621 where: short stacking energy: -167.786 Base-Backbone interact. energy: 1.313 local terms energy: -157.087336 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -51.017 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: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -588.570993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.570993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.815625 (E_RNA) where: Base-Base interactions energy: -433.550 where: short stacking energy: -166.787 Base-Backbone interact. energy: -0.151 local terms energy: -155.643976 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -520.858611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.858611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.413864 (E_RNA) where: Base-Base interactions energy: -395.557 where: short stacking energy: -147.762 Base-Backbone interact. energy: 4.320 local terms energy: -131.177164 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -520.793249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.793249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.283939 (E_RNA) where: Base-Base interactions energy: -385.738 where: short stacking energy: -140.180 Base-Backbone interact. energy: 0.864 local terms energy: -136.410353 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -510.960279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.960279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.288940 (E_RNA) where: Base-Base interactions energy: -382.343 where: short stacking energy: -142.696 Base-Backbone interact. energy: 0.511 local terms energy: -131.457720 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -499.357312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.357312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.210916 (E_RNA) where: Base-Base interactions energy: -373.899 where: short stacking energy: -143.722 Base-Backbone interact. energy: 0.141 local terms energy: -128.452685 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -495.548053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.548053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.106346 (E_RNA) where: Base-Base interactions energy: -373.712 where: short stacking energy: -138.705 Base-Backbone interact. energy: 1.183 local terms energy: -127.577083 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 4.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -617.905220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.905220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.399460 (E_RNA) where: Base-Base interactions energy: -454.558 where: short stacking energy: -176.083 Base-Backbone interact. energy: -0.000 local terms energy: -163.841047 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -49.615 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: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -611.725785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.725785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.817243 (E_RNA) where: Base-Base interactions energy: -445.714 where: short stacking energy: -172.441 Base-Backbone interact. energy: -0.280 local terms energy: -165.823380 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -603.599229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.599229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.944120 (E_RNA) where: Base-Base interactions energy: -448.456 where: short stacking energy: -171.936 Base-Backbone interact. energy: -0.001 local terms energy: -155.487295 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -49.745 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: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -588.402597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.402597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.171227 (E_RNA) where: Base-Base interactions energy: -430.240 where: short stacking energy: -169.862 Base-Backbone interact. energy: -0.429 local terms energy: -158.502929 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -45.927 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: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -585.884357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.884357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.218775 (E_RNA) where: Base-Base interactions energy: -433.203 where: short stacking energy: -163.463 Base-Backbone interact. energy: -0.044 local terms energy: -152.971866 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -49.347 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: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -539.344362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.344362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.696254 (E_RNA) where: Base-Base interactions energy: -403.146 where: short stacking energy: -148.750 Base-Backbone interact. energy: -0.970 local terms energy: -135.757364 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -40.143 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -525.223605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.223605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.462281 (E_RNA) where: Base-Base interactions energy: -394.499 where: short stacking energy: -146.470 Base-Backbone interact. energy: -0.392 local terms energy: -130.570858 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -37.064 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: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -513.587431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.587431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.708436 (E_RNA) where: Base-Base interactions energy: -386.274 where: short stacking energy: -137.177 Base-Backbone interact. energy: 0.751 local terms energy: -130.185776 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 2.121 (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: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -519.732181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.732181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.306718 (E_RNA) where: Base-Base interactions energy: -391.580 where: short stacking energy: -146.196 Base-Backbone interact. energy: 0.775 local terms energy: -133.501182 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 4.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -499.621207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.621207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.551414 (E_RNA) where: Base-Base interactions energy: -374.299 where: short stacking energy: -133.337 Base-Backbone interact. energy: -0.240 local terms energy: -126.012788 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -620.420390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.420390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.601679 (E_RNA) where: Base-Base interactions energy: -451.179 where: short stacking energy: -170.987 Base-Backbone interact. energy: -0.493 local terms energy: -168.929514 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -49.731 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: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -616.561989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.561989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.858060 (E_RNA) where: Base-Base interactions energy: -451.137 where: short stacking energy: -174.139 Base-Backbone interact. energy: -0.001 local terms energy: -165.720309 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -599.915393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.915393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.171208 (E_RNA) where: Base-Base interactions energy: -433.443 where: short stacking energy: -157.809 Base-Backbone interact. energy: -0.002 local terms energy: -166.725904 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -50.848 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: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -596.303600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.303600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.500181 (E_RNA) where: Base-Base interactions energy: -449.007 where: short stacking energy: -175.874 Base-Backbone interact. energy: -0.001 local terms energy: -148.045445 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -579.907571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.907571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.122605 (E_RNA) where: Base-Base interactions energy: -430.555 where: short stacking energy: -165.492 Base-Backbone interact. energy: -0.292 local terms energy: -149.275915 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -47.220 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: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -538.222035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.222035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.851473 (E_RNA) where: Base-Base interactions energy: -400.317 where: short stacking energy: -146.774 Base-Backbone interact. energy: -1.374 local terms energy: -137.161120 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -39.352 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: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -539.083517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.083517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.621475 (E_RNA) where: Base-Base interactions energy: -406.116 where: short stacking energy: -153.525 Base-Backbone interact. energy: 7.843 local terms energy: -141.347961 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -42.388 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -520.444332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.444332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.635454 (E_RNA) where: Base-Base interactions energy: -391.325 where: short stacking energy: -146.485 Base-Backbone interact. energy: 1.181 local terms energy: -132.491213 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -484.069886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.069886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.004708 (E_RNA) where: Base-Base interactions energy: -363.545 where: short stacking energy: -139.019 Base-Backbone interact. energy: -0.374 local terms energy: -124.180445 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -482.172717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.172717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.116420 (E_RNA) where: Base-Base interactions energy: -358.900 where: short stacking energy: -136.561 Base-Backbone interact. energy: -0.659 local terms energy: -123.557690 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -610.935156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.935156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.370500 (E_RNA) where: Base-Base interactions energy: -445.757 where: short stacking energy: -174.568 Base-Backbone interact. energy: -0.455 local terms energy: -165.158420 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -604.013219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.013219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.425997 (E_RNA) where: Base-Base interactions energy: -443.921 where: short stacking energy: -172.768 Base-Backbone interact. energy: -0.124 local terms energy: -160.380634 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -50.813 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -607.065110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.065110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.235174 (E_RNA) where: Base-Base interactions energy: -447.209 where: short stacking energy: -171.129 Base-Backbone interact. energy: -0.122 local terms energy: -159.904672 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -50.199 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: 166 Temperature: 1.050000 Total energy: -591.784267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.784267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.939867 (E_RNA) where: Base-Base interactions energy: -440.170 where: short stacking energy: -165.412 Base-Backbone interact. energy: -0.001 local terms energy: -151.769078 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -48.055 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: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -583.645266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.645266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.917598 (E_RNA) where: Base-Base interactions energy: -432.912 where: short stacking energy: -167.148 Base-Backbone interact. energy: -0.291 local terms energy: -150.714722 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -50.887 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: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -542.945284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.945284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.379948 (E_RNA) where: Base-Base interactions energy: -391.884 where: short stacking energy: -146.196 Base-Backbone interact. energy: -1.655 local terms energy: -149.840699 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -40.971 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: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -539.794012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.794012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.408381 (E_RNA) where: Base-Base interactions energy: -406.092 where: short stacking energy: -146.963 Base-Backbone interact. energy: -0.104 local terms energy: -134.212391 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -522.399068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.399068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.555850 (E_RNA) where: Base-Base interactions energy: -382.979 where: short stacking energy: -139.830 Base-Backbone interact. energy: 3.858 local terms energy: -144.434668 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -41.958 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: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -500.227491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.227491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.123761 (E_RNA) where: Base-Base interactions energy: -376.598 where: short stacking energy: -138.990 Base-Backbone interact. energy: 0.148 local terms energy: -126.307213 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -35.220 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -496.911002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.911002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.641578 (E_RNA) where: Base-Base interactions energy: -374.198 where: short stacking energy: -142.358 Base-Backbone interact. energy: -0.060 local terms energy: -129.599466 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 4.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.215 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -611.491366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.491366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.025973 (E_RNA) where: Base-Base interactions energy: -448.219 where: short stacking energy: -175.961 Base-Backbone interact. energy: -0.321 local terms energy: -163.486148 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -610.052079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.052079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.129440 (E_RNA) where: Base-Base interactions energy: -447.044 where: short stacking energy: -171.038 Base-Backbone interact. energy: -0.000 local terms energy: -163.084679 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -50.756 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: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -598.291734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.291734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.680553 (E_RNA) where: Base-Base interactions energy: -433.724 where: short stacking energy: -162.046 Base-Backbone interact. energy: -0.000 local terms energy: -165.323554 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -594.052858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.052858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.648610 (E_RNA) where: Base-Base interactions energy: -433.212 where: short stacking energy: -167.744 Base-Backbone interact. energy: -0.002 local terms energy: -161.435091 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -49.097 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: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -599.999116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.999116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.240685 (E_RNA) where: Base-Base interactions energy: -447.239 where: short stacking energy: -173.693 Base-Backbone interact. energy: -0.280 local terms energy: -154.045710 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -543.684052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.684052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.205347 (E_RNA) where: Base-Base interactions energy: -408.727 where: short stacking energy: -148.511 Base-Backbone interact. energy: -1.114 local terms energy: -134.364684 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -40.844 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: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -525.019086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.019086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.609596 (E_RNA) where: Base-Base interactions energy: -394.027 where: short stacking energy: -148.987 Base-Backbone interact. energy: -0.627 local terms energy: -132.956217 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 2.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -519.261663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.261663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.054203 (E_RNA) where: Base-Base interactions energy: -393.341 where: short stacking energy: -149.738 Base-Backbone interact. energy: 1.955 local terms energy: -130.668210 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -42.397 Dist. restrs. and SS energy: 2.793 (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: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -513.945170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.945170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.459331 (E_RNA) where: Base-Base interactions energy: -387.780 where: short stacking energy: -145.684 Base-Backbone interact. energy: 3.433 local terms energy: -130.111670 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -512.388939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.388939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.484992 (E_RNA) where: Base-Base interactions energy: -380.172 where: short stacking energy: -145.203 Base-Backbone interact. energy: 0.973 local terms energy: -139.638296 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -43.331 Dist. restrs. and SS energy: 5.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -611.657459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.657459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.887570 (E_RNA) where: Base-Base interactions energy: -446.524 where: short stacking energy: -170.555 Base-Backbone interact. energy: -0.000 local terms energy: -165.363025 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -49.147 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: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -607.308096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.308096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.354187 (E_RNA) where: Base-Base interactions energy: -459.288 where: short stacking energy: -173.870 Base-Backbone interact. energy: -0.001 local terms energy: -148.065786 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -49.864 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: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -598.293970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.293970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.820673 (E_RNA) where: Base-Base interactions energy: -445.778 where: short stacking energy: -175.659 Base-Backbone interact. energy: -0.001 local terms energy: -153.041293 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -47.041 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: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -587.928075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.928075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.363734 (E_RNA) where: Base-Base interactions energy: -431.512 where: short stacking energy: -163.338 Base-Backbone interact. energy: -0.011 local terms energy: -156.841186 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -47.848 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: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -587.636398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.636398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.838687 (E_RNA) where: Base-Base interactions energy: -441.728 where: short stacking energy: -164.979 Base-Backbone interact. energy: -0.003 local terms energy: -146.690819 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -544.975362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.975362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.682288 (E_RNA) where: Base-Base interactions energy: -413.056 where: short stacking energy: -152.612 Base-Backbone interact. energy: 2.438 local terms energy: -135.063381 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -41.107 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: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -537.937130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.937130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.365952 (E_RNA) where: Base-Base interactions energy: -406.544 where: short stacking energy: -145.035 Base-Backbone interact. energy: 1.994 local terms energy: -133.816378 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -42.036 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: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -528.743697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.743697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.428415 (E_RNA) where: Base-Base interactions energy: -391.862 where: short stacking energy: -148.806 Base-Backbone interact. energy: -1.081 local terms energy: -136.485558 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -40.788 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: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -505.349422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.349422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.623933 (E_RNA) where: Base-Base interactions energy: -372.591 where: short stacking energy: -137.588 Base-Backbone interact. energy: 2.062 local terms energy: -135.095244 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -40.693 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: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -523.603624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.603624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.198746 (E_RNA) where: Base-Base interactions energy: -402.843 where: short stacking energy: -150.709 Base-Backbone interact. energy: 1.779 local terms energy: -126.110802 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.976 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -613.062380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.062380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.430123 (E_RNA) where: Base-Base interactions energy: -446.155 where: short stacking energy: -170.449 Base-Backbone interact. energy: -0.615 local terms energy: -166.660245 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -614.630286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.630286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.222167 (E_RNA) where: Base-Base interactions energy: -441.264 where: short stacking energy: -171.801 Base-Backbone interact. energy: -0.004 local terms energy: -173.954272 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -50.062 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: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -596.920911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.920911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.463153 (E_RNA) where: Base-Base interactions energy: -432.427 where: short stacking energy: -169.160 Base-Backbone interact. energy: -0.123 local terms energy: -164.912580 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -602.379368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.379368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.789262 (E_RNA) where: Base-Base interactions energy: -438.527 where: short stacking energy: -167.384 Base-Backbone interact. energy: -0.006 local terms energy: -164.256032 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -51.530 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: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -586.697055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.697055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.978411 (E_RNA) where: Base-Base interactions energy: -438.688 where: short stacking energy: -168.720 Base-Backbone interact. energy: -0.296 local terms energy: -148.994310 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -528.937266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.937266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.227266 (E_RNA) where: Base-Base interactions energy: -392.399 where: short stacking energy: -147.629 Base-Backbone interact. energy: -0.885 local terms energy: -135.943893 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -37.960 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: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -525.452468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.452468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.338196 (E_RNA) where: Base-Base interactions energy: -391.326 where: short stacking energy: -140.623 Base-Backbone interact. energy: 0.940 local terms energy: -135.951975 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -526.544742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.544742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.023629 (E_RNA) where: Base-Base interactions energy: -383.606 where: short stacking energy: -145.035 Base-Backbone interact. energy: 0.238 local terms energy: -143.655597 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -512.233806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.233806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.497221 (E_RNA) where: Base-Base interactions energy: -381.329 where: short stacking energy: -139.411 Base-Backbone interact. energy: 0.209 local terms energy: -132.762640 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -499.042578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.042578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.414686 (E_RNA) where: Base-Base interactions energy: -371.003 where: short stacking energy: -140.028 Base-Backbone interact. energy: 3.005 local terms energy: -137.337600 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.920 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -611.022306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.022306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.287955 (E_RNA) where: Base-Base interactions energy: -443.517 where: short stacking energy: -171.067 Base-Backbone interact. energy: -0.051 local terms energy: -167.719614 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -51.785 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: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -599.533447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.533447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.062793 (E_RNA) where: Base-Base interactions energy: -449.627 where: short stacking energy: -172.011 Base-Backbone interact. energy: -0.001 local terms energy: -150.435312 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -49.451 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: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -603.743704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.743704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.125801 (E_RNA) where: Base-Base interactions energy: -443.811 where: short stacking energy: -170.578 Base-Backbone interact. energy: -0.002 local terms energy: -160.312526 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -596.463413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.463413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.783118 (E_RNA) where: Base-Base interactions energy: -447.065 where: short stacking energy: -174.827 Base-Backbone interact. energy: -0.123 local terms energy: -149.595884 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -48.151 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: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -594.187073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.187073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.870590 (E_RNA) where: Base-Base interactions energy: -445.163 where: short stacking energy: -172.873 Base-Backbone interact. energy: -0.004 local terms energy: -149.703501 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -50.977 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: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -528.282400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.282400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.660098 (E_RNA) where: Base-Base interactions energy: -409.223 where: short stacking energy: -148.155 Base-Backbone interact. energy: -0.308 local terms energy: -119.129185 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -37.179 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: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -533.196050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.196050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.392716 (E_RNA) where: Base-Base interactions energy: -399.214 where: short stacking energy: -153.255 Base-Backbone interact. energy: 4.577 local terms energy: -138.756103 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -41.744 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: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -535.674712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.674712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.126517 (E_RNA) where: Base-Base interactions energy: -399.125 where: short stacking energy: -146.268 Base-Backbone interact. energy: 1.955 local terms energy: -138.956411 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -39.656 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: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -510.700203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.700203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.448978 (E_RNA) where: Base-Base interactions energy: -381.603 where: short stacking energy: -143.462 Base-Backbone interact. energy: -0.638 local terms energy: -135.208920 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: 6.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -508.749663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.749663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.636828 (E_RNA) where: Base-Base interactions energy: -382.349 where: short stacking energy: -142.507 Base-Backbone interact. energy: -0.666 local terms energy: -130.621697 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 4.887 (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: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -621.906065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.906065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.136051 (E_RNA) where: Base-Base interactions energy: -455.411 where: short stacking energy: -176.107 Base-Backbone interact. energy: -0.278 local terms energy: -166.447399 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -49.737 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: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -615.077566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.077566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.525039 (E_RNA) where: Base-Base interactions energy: -450.152 where: short stacking energy: -174.224 Base-Backbone interact. energy: -0.001 local terms energy: -165.372266 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -49.397 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: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -594.659154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.659154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.409551 (E_RNA) where: Base-Base interactions energy: -439.688 where: short stacking energy: -172.447 Base-Backbone interact. energy: -0.166 local terms energy: -155.555490 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -49.908 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: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -592.297577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.297577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.757528 (E_RNA) where: Base-Base interactions energy: -442.374 where: short stacking energy: -168.277 Base-Backbone interact. energy: -0.279 local terms energy: -150.104604 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -47.115 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: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -587.762048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.762048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.037112 (E_RNA) where: Base-Base interactions energy: -432.347 where: short stacking energy: -170.540 Base-Backbone interact. energy: -0.283 local terms energy: -155.407292 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -536.024021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.024021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.572323 (E_RNA) where: Base-Base interactions energy: -407.275 where: short stacking energy: -154.615 Base-Backbone interact. energy: -0.547 local terms energy: -128.750275 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -39.211 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: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -519.621824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.621824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.370237 (E_RNA) where: Base-Base interactions energy: -392.044 where: short stacking energy: -148.311 Base-Backbone interact. energy: -0.231 local terms energy: -132.095672 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -519.481266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.481266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.729450 (E_RNA) where: Base-Base interactions energy: -394.753 where: short stacking energy: -140.799 Base-Backbone interact. energy: 0.844 local terms energy: -132.075367 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -512.345580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.345580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.222888 (E_RNA) where: Base-Base interactions energy: -395.124 where: short stacking energy: -150.175 Base-Backbone interact. energy: 0.735 local terms energy: -120.834402 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 2.877 (S_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: 171 Temperature: 1.350000 Total energy: -460.587995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.587995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.466570 (E_RNA) where: Base-Base interactions energy: -335.301 where: short stacking energy: -128.486 Base-Backbone interact. energy: 0.428 local terms energy: -129.284548 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -33.934 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -617.023659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.023659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.125646 (E_RNA) where: Base-Base interactions energy: -449.059 where: short stacking energy: -175.812 Base-Backbone interact. energy: -0.163 local terms energy: -167.904049 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -52.364 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: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -607.506922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.506922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.542884 (E_RNA) where: Base-Base interactions energy: -450.665 where: short stacking energy: -173.113 Base-Backbone interact. energy: -0.000 local terms energy: -157.878095 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -594.161197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.161197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.300741 (E_RNA) where: Base-Base interactions energy: -437.256 where: short stacking energy: -164.591 Base-Backbone interact. energy: -0.041 local terms energy: -157.003439 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -593.292155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.292155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.758015 (E_RNA) where: Base-Base interactions energy: -440.340 where: short stacking energy: -169.814 Base-Backbone interact. energy: -0.001 local terms energy: -153.416055 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -48.712 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: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -593.635216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.635216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.910266 (E_RNA) where: Base-Base interactions energy: -430.152 where: short stacking energy: -166.875 Base-Backbone interact. energy: -0.286 local terms energy: -163.471563 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -543.424603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.424603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.143371 (E_RNA) where: Base-Base interactions energy: -399.579 where: short stacking energy: -149.405 Base-Backbone interact. energy: 0.132 local terms energy: -144.695990 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -510.636887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.636887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.764039 (E_RNA) where: Base-Base interactions energy: -393.802 where: short stacking energy: -149.812 Base-Backbone interact. energy: 0.836 local terms energy: -121.826244 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -524.215089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.215089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.587192 (E_RNA) where: Base-Base interactions energy: -398.323 where: short stacking energy: -149.123 Base-Backbone interact. energy: -1.905 local terms energy: -124.359131 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -499.354989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.354989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.671861 (E_RNA) where: Base-Base interactions energy: -386.088 where: short stacking energy: -141.424 Base-Backbone interact. energy: 1.059 local terms energy: -121.308696 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.666 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -494.227598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.227598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.213625 (E_RNA) where: Base-Base interactions energy: -371.434 where: short stacking energy: -136.460 Base-Backbone interact. energy: 2.856 local terms energy: -128.635477 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -613.689370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.689370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.893444 (E_RNA) where: Base-Base interactions energy: -452.427 where: short stacking energy: -173.244 Base-Backbone interact. energy: -0.002 local terms energy: -161.464515 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -48.497 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: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -607.081625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.081625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.236981 (E_RNA) where: Base-Base interactions energy: -447.216 where: short stacking energy: -171.978 Base-Backbone interact. energy: -0.009 local terms energy: -160.012125 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -50.525 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: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -600.587158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.587158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.621599 (E_RNA) where: Base-Base interactions energy: -440.494 where: short stacking energy: -168.992 Base-Backbone interact. energy: -0.001 local terms energy: -161.252607 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -589.986829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.986829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.842862 (E_RNA) where: Base-Base interactions energy: -435.878 where: short stacking energy: -167.101 Base-Backbone interact. energy: -0.157 local terms energy: -154.808164 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.856 (S_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: 173 Temperature: 1.100000 Total energy: -587.017838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.017838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.449896 (E_RNA) where: Base-Base interactions energy: -430.178 where: short stacking energy: -168.142 Base-Backbone interact. energy: -0.001 local terms energy: -157.271534 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -521.911074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.911074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.578404 (E_RNA) where: Base-Base interactions energy: -394.498 where: short stacking energy: -147.246 Base-Backbone interact. energy: 2.824 local terms energy: -138.373011 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 4.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.469 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -531.718211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.718211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.487442 (E_RNA) where: Base-Base interactions energy: -386.941 where: short stacking energy: -143.673 Base-Backbone interact. energy: 0.589 local terms energy: -146.135525 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -40.552 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: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -506.921263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.921263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.736613 (E_RNA) where: Base-Base interactions energy: -388.783 where: short stacking energy: -149.675 Base-Backbone interact. energy: 1.358 local terms energy: -120.759656 where: bonds (distance) C4'-P energy: -11.063 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -517.283250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.283250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.815926 (E_RNA) where: Base-Base interactions energy: -398.604 where: short stacking energy: -145.105 Base-Backbone interact. energy: -0.489 local terms energy: -119.722712 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 1.533 (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: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -495.453771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.453771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.573019 (E_RNA) where: Base-Base interactions energy: -363.514 where: short stacking energy: -136.882 Base-Backbone interact. energy: -0.773 local terms energy: -132.286221 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -39.521 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: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -608.695692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.695692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.365053 (E_RNA) where: Base-Base interactions energy: -449.391 where: short stacking energy: -177.344 Base-Backbone interact. energy: -0.004 local terms energy: -160.969690 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -607.993545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.993545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.360447 (E_RNA) where: Base-Base interactions energy: -445.173 where: short stacking energy: -173.379 Base-Backbone interact. energy: -0.003 local terms energy: -163.183973 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -50.704 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: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -608.511183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.511183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.562934 (E_RNA) where: Base-Base interactions energy: -448.617 where: short stacking energy: -174.954 Base-Backbone interact. energy: -0.002 local terms energy: -159.944573 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -48.597 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: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -595.002043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.002043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.491908 (E_RNA) where: Base-Base interactions energy: -439.593 where: short stacking energy: -170.516 Base-Backbone interact. energy: -0.001 local terms energy: -156.152053 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -545.886054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.886054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.833495 (E_RNA) where: Base-Base interactions energy: -411.072 where: short stacking energy: -153.932 Base-Backbone interact. energy: 2.568 local terms energy: -141.405644 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -582.115675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.115675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.759952 (E_RNA) where: Base-Base interactions energy: -437.773 where: short stacking energy: -167.651 Base-Backbone interact. energy: -0.006 local terms energy: -144.980454 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -527.126365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.126365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.260671 (E_RNA) where: Base-Base interactions energy: -401.209 where: short stacking energy: -147.674 Base-Backbone interact. energy: -0.923 local terms energy: -129.128758 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -41.275 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -517.928186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.928186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.109109 (E_RNA) where: Base-Base interactions energy: -390.774 where: short stacking energy: -148.593 Base-Backbone interact. energy: 1.405 local terms energy: -130.643069 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -514.674655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.674655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.181387 (E_RNA) where: Base-Base interactions energy: -391.605 where: short stacking energy: -141.074 Base-Backbone interact. energy: -0.582 local terms energy: -123.994276 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -500.421012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.421012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.004821 (E_RNA) where: Base-Base interactions energy: -374.805 where: short stacking energy: -135.540 Base-Backbone interact. energy: -0.120 local terms energy: -129.079362 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -35.739 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -615.607546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.607546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.348817 (E_RNA) where: Base-Base interactions energy: -454.150 where: short stacking energy: -177.127 Base-Backbone interact. energy: -0.000 local terms energy: -162.198206 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -47.412 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: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -611.413174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.413174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.741501 (E_RNA) where: Base-Base interactions energy: -448.147 where: short stacking energy: -171.518 Base-Backbone interact. energy: -0.001 local terms energy: -163.592968 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -52.463 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: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -600.952267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.952267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.384216 (E_RNA) where: Base-Base interactions energy: -435.815 where: short stacking energy: -171.167 Base-Backbone interact. energy: -0.000 local terms energy: -165.568431 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -50.633 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: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -591.856473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.856473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.127204 (E_RNA) where: Base-Base interactions energy: -443.883 where: short stacking energy: -176.764 Base-Backbone interact. energy: -0.002 local terms energy: -148.242219 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -50.348 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: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -549.511327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.511327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.912824 (E_RNA) where: Base-Base interactions energy: -412.670 where: short stacking energy: -157.036 Base-Backbone interact. energy: 1.445 local terms energy: -140.687834 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -593.775536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.775536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.134031 (E_RNA) where: Base-Base interactions energy: -437.708 where: short stacking energy: -166.561 Base-Backbone interact. energy: -0.001 local terms energy: -156.425079 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -45.757 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: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -536.873689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.873689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.946953 (E_RNA) where: Base-Base interactions energy: -403.340 where: short stacking energy: -144.897 Base-Backbone interact. energy: -0.336 local terms energy: -137.271436 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -525.867508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.867508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.697950 (E_RNA) where: Base-Base interactions energy: -388.446 where: short stacking energy: -138.599 Base-Backbone interact. energy: -0.467 local terms energy: -138.784797 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -534.042913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.042913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.128515 (E_RNA) where: Base-Base interactions energy: -401.310 where: short stacking energy: -149.973 Base-Backbone interact. energy: 6.352 local terms energy: -139.311208 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -41.512 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -494.029282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.029282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.893540 (E_RNA) where: Base-Base interactions energy: -382.706 where: short stacking energy: -140.300 Base-Backbone interact. energy: 0.748 local terms energy: -114.935809 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -616.529691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.529691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.877596 (E_RNA) where: Base-Base interactions energy: -450.727 where: short stacking energy: -169.365 Base-Backbone interact. energy: -0.001 local terms energy: -166.148725 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -48.821 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: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -605.397928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.397928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.520178 (E_RNA) where: Base-Base interactions energy: -445.595 where: short stacking energy: -166.594 Base-Backbone interact. energy: -0.083 local terms energy: -160.130517 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.122 (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: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -597.882765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.882765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.140699 (E_RNA) where: Base-Base interactions energy: -439.173 where: short stacking energy: -166.029 Base-Backbone interact. energy: -0.002 local terms energy: -158.965274 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -48.050 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: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -598.185757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.185757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.661717 (E_RNA) where: Base-Base interactions energy: -442.536 where: short stacking energy: -171.431 Base-Backbone interact. energy: -0.000 local terms energy: -156.125004 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -48.882 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: 176 Temperature: 1.100000 Total energy: -590.473348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.473348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.018951 (E_RNA) where: Base-Base interactions energy: -434.917 where: short stacking energy: -169.701 Base-Backbone interact. energy: -0.001 local terms energy: -156.100724 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -50.274 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: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -534.159286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.159286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.495274 (E_RNA) where: Base-Base interactions energy: -399.994 where: short stacking energy: -150.232 Base-Backbone interact. energy: 0.231 local terms energy: -137.732809 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -521.175149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.175149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.882681 (E_RNA) where: Base-Base interactions energy: -381.234 where: short stacking energy: -141.034 Base-Backbone interact. energy: -0.452 local terms energy: -140.196557 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -38.308 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: 8, replica: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -509.565492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.565492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.875009 (E_RNA) where: Base-Base interactions energy: -375.994 where: short stacking energy: -136.276 Base-Backbone interact. energy: -0.186 local terms energy: -133.695088 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -36.430 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -508.952868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.952868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.891619 (E_RNA) where: Base-Base interactions energy: -391.399 where: short stacking energy: -140.589 Base-Backbone interact. energy: 0.761 local terms energy: -119.253781 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -32.961 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: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -507.860272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.860272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.665810 (E_RNA) where: Base-Base interactions energy: -384.857 where: short stacking energy: -145.212 Base-Backbone interact. energy: -0.800 local terms energy: -123.186243 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -621.359412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.359412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.616984 (E_RNA) where: Base-Base interactions energy: -451.807 where: short stacking energy: -175.171 Base-Backbone interact. energy: -0.002 local terms energy: -169.808393 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -50.214 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: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -605.628781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.628781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.018991 (E_RNA) where: Base-Base interactions energy: -439.792 where: short stacking energy: -168.808 Base-Backbone interact. energy: 0.682 local terms energy: -166.934345 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.390 (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: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -595.706003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.706003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.415864 (E_RNA) where: Base-Base interactions energy: -433.816 where: short stacking energy: -166.359 Base-Backbone interact. energy: -0.048 local terms energy: -162.828136 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -597.690131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.690131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.176059 (E_RNA) where: Base-Base interactions energy: -445.631 where: short stacking energy: -171.984 Base-Backbone interact. energy: -0.002 local terms energy: -152.542993 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -49.312 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: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -585.413806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.413806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.734294 (E_RNA) where: Base-Base interactions energy: -430.561 where: short stacking energy: -163.818 Base-Backbone interact. energy: -0.060 local terms energy: -155.113062 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -540.616398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.616398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.115318 (E_RNA) where: Base-Base interactions energy: -405.168 where: short stacking energy: -148.571 Base-Backbone interact. energy: 1.261 local terms energy: -137.208693 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -516.681455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.681455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.264191 (E_RNA) where: Base-Base interactions energy: -375.856 where: short stacking energy: -130.657 Base-Backbone interact. energy: -0.256 local terms energy: -144.152100 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 3.583 (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: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -521.280896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.280896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.626003 (E_RNA) where: Base-Base interactions energy: -392.310 where: short stacking energy: -142.079 Base-Backbone interact. energy: 0.642 local terms energy: -129.957580 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -39.304 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: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -493.623896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.623896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.360644 (E_RNA) where: Base-Base interactions energy: -356.037 where: short stacking energy: -135.153 Base-Backbone interact. energy: -0.051 local terms energy: -140.271960 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -500.603448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.603448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.591059 (E_RNA) where: Base-Base interactions energy: -405.060 where: short stacking energy: -153.543 Base-Backbone interact. energy: 1.721 local terms energy: -102.779958 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -6.026 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.528 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -615.856067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.856067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.909152 (E_RNA) where: Base-Base interactions energy: -453.807 where: short stacking energy: -176.931 Base-Backbone interact. energy: -0.041 local terms energy: -162.060981 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -49.786 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: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -603.163029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.163029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.484636 (E_RNA) where: Base-Base interactions energy: -438.630 where: short stacking energy: -164.320 Base-Backbone interact. energy: -0.010 local terms energy: -164.844814 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -605.736194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.736194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.590806 (E_RNA) where: Base-Base interactions energy: -438.204 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.041 local terms energy: -168.345737 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -48.437 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: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -590.287210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.287210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.754077 (E_RNA) where: Base-Base interactions energy: -438.379 where: short stacking energy: -165.949 Base-Backbone interact. energy: -0.123 local terms energy: -152.252411 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -600.129913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.129913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.401081 (E_RNA) where: Base-Base interactions energy: -437.122 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.000 local terms energy: -163.278375 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -50.736 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: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -547.630584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.630584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.016654 (E_RNA) where: Base-Base interactions energy: -414.768 where: short stacking energy: -155.704 Base-Backbone interact. energy: -0.878 local terms energy: -136.152138 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -41.523 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -527.742058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.742058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.490382 (E_RNA) where: Base-Base interactions energy: -398.080 where: short stacking energy: -148.655 Base-Backbone interact. energy: -0.531 local terms energy: -131.879923 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -543.033400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.033400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.359029 (E_RNA) where: Base-Base interactions energy: -401.521 where: short stacking energy: -142.129 Base-Backbone interact. energy: -1.204 local terms energy: -140.789485 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 0.326 (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: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -525.657129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.657129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.038126 (E_RNA) where: Base-Base interactions energy: -399.300 where: short stacking energy: -155.319 Base-Backbone interact. energy: 1.057 local terms energy: -128.766606 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -493.972510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.972510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.833083 (E_RNA) where: Base-Base interactions energy: -374.509 where: short stacking energy: -134.304 Base-Backbone interact. energy: -1.566 local terms energy: -118.757344 where: bonds (distance) C4'-P energy: -8.723 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -38.151 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: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -616.927891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.927891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.940028 (E_RNA) where: Base-Base interactions energy: -446.378 where: short stacking energy: -177.361 Base-Backbone interact. energy: -0.123 local terms energy: -170.814178 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -608.023983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.023983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.285501 (E_RNA) where: Base-Base interactions energy: -448.422 where: short stacking energy: -170.982 Base-Backbone interact. energy: 2.469 local terms energy: -162.333148 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -49.995 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: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -612.893857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.893857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.991823 (E_RNA) where: Base-Base interactions energy: -448.444 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.001 local terms energy: -164.546823 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -597.354614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.354614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.080132 (E_RNA) where: Base-Base interactions energy: -434.915 where: short stacking energy: -172.148 Base-Backbone interact. energy: -0.002 local terms energy: -163.163889 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -49.431 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: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -587.364604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.364604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.737388 (E_RNA) where: Base-Base interactions energy: -441.322 where: short stacking energy: -171.697 Base-Backbone interact. energy: -0.041 local terms energy: -146.374097 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -47.592 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: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -543.277345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.277345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.658684 (E_RNA) where: Base-Base interactions energy: -410.415 where: short stacking energy: -147.006 Base-Backbone interact. energy: -0.393 local terms energy: -133.562568 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -531.181989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.181989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.232697 (E_RNA) where: Base-Base interactions energy: -403.981 where: short stacking energy: -144.904 Base-Backbone interact. energy: -0.712 local terms energy: -127.539622 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -527.273121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.273121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.888438 (E_RNA) where: Base-Base interactions energy: -398.816 where: short stacking energy: -155.652 Base-Backbone interact. energy: 0.728 local terms energy: -130.455181 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -490.272321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.272321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.193635 (E_RNA) where: Base-Base interactions energy: -362.933 where: short stacking energy: -140.014 Base-Backbone interact. energy: -0.322 local terms energy: -132.279518 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.341 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -493.297592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.297592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.620751 (E_RNA) where: Base-Base interactions energy: -377.821 where: short stacking energy: -139.030 Base-Backbone interact. energy: -1.098 local terms energy: -117.701108 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -33.991 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -617.216541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.216541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.499104 (E_RNA) where: Base-Base interactions energy: -455.446 where: short stacking energy: -180.082 Base-Backbone interact. energy: -0.122 local terms energy: -161.931302 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -50.554 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: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -616.101516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.101516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.508360 (E_RNA) where: Base-Base interactions energy: -447.412 where: short stacking energy: -175.111 Base-Backbone interact. energy: -0.002 local terms energy: -169.094582 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -50.234 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: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -602.724373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.724373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.821752 (E_RNA) where: Base-Base interactions energy: -436.816 where: short stacking energy: -168.437 Base-Backbone interact. energy: -0.001 local terms energy: -166.004324 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -50.513 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: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -597.733760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.733760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.985920 (E_RNA) where: Base-Base interactions energy: -438.120 where: short stacking energy: -172.522 Base-Backbone interact. energy: -0.001 local terms energy: -159.865236 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -49.560 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: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -585.324937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.324937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.503438 (E_RNA) where: Base-Base interactions energy: -445.892 where: short stacking energy: -168.276 Base-Backbone interact. energy: -0.002 local terms energy: -139.609532 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -542.876352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.876352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.601149 (E_RNA) where: Base-Base interactions energy: -392.094 where: short stacking energy: -146.488 Base-Backbone interact. energy: 0.989 local terms energy: -154.767337 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.272 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -531.853222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.853222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.523543 (E_RNA) where: Base-Base interactions energy: -399.137 where: short stacking energy: -153.483 Base-Backbone interact. energy: 6.863 local terms energy: -141.249272 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 1.670 (S_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: 180 Temperature: 1.250000 Total energy: -527.493758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.493758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.530685 (E_RNA) where: Base-Base interactions energy: -396.598 where: short stacking energy: -150.141 Base-Backbone interact. energy: 1.501 local terms energy: -136.213801 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.780 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -516.343570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.343570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.449208 (E_RNA) where: Base-Base interactions energy: -390.149 where: short stacking energy: -144.027 Base-Backbone interact. energy: -0.455 local terms energy: -131.845068 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -497.196504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.196504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.352936 (E_RNA) where: Base-Base interactions energy: -380.890 where: short stacking energy: -141.144 Base-Backbone interact. energy: 1.871 local terms energy: -121.334389 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -33.997 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -616.507799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.507799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.726244 (E_RNA) where: Base-Base interactions energy: -448.064 where: short stacking energy: -172.221 Base-Backbone interact. energy: -0.165 local terms energy: -168.497732 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -602.753632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.753632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.062162 (E_RNA) where: Base-Base interactions energy: -444.166 where: short stacking energy: -177.581 Base-Backbone interact. energy: -0.170 local terms energy: -158.726908 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -51.999 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: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -599.028140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.028140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.070605 (E_RNA) where: Base-Base interactions energy: -438.404 where: short stacking energy: -169.318 Base-Backbone interact. energy: -0.168 local terms energy: -160.499384 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -577.127527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.127527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.702939 (E_RNA) where: Base-Base interactions energy: -435.682 where: short stacking energy: -168.465 Base-Backbone interact. energy: -0.415 local terms energy: -141.605460 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -48.091 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: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -600.254769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.254769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.384942 (E_RNA) where: Base-Base interactions energy: -438.069 where: short stacking energy: -167.219 Base-Backbone interact. energy: -0.077 local terms energy: -162.239079 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -542.816846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.816846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.876170 (E_RNA) where: Base-Base interactions energy: -396.175 where: short stacking energy: -143.950 Base-Backbone interact. energy: -1.162 local terms energy: -147.539176 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -531.777129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.777129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.053177 (E_RNA) where: Base-Base interactions energy: -394.892 where: short stacking energy: -149.545 Base-Backbone interact. energy: 1.318 local terms energy: -138.991613 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -523.053803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.053803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.218849 (E_RNA) where: Base-Base interactions energy: -386.207 where: short stacking energy: -147.310 Base-Backbone interact. energy: -0.528 local terms energy: -137.484087 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -517.468722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.468722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.116717 (E_RNA) where: Base-Base interactions energy: -388.437 where: short stacking energy: -139.250 Base-Backbone interact. energy: -0.719 local terms energy: -128.960040 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -37.775 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: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -495.403073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.403073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.165147 (E_RNA) where: Base-Base interactions energy: -371.573 where: short stacking energy: -137.007 Base-Backbone interact. energy: 0.467 local terms energy: -125.059244 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -38.243 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: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -613.037846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.037846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.051494 (E_RNA) where: Base-Base interactions energy: -452.068 where: short stacking energy: -170.478 Base-Backbone interact. energy: -0.279 local terms energy: -160.732460 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.014 (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: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -601.675333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.675333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.003028 (E_RNA) where: Base-Base interactions energy: -438.911 where: short stacking energy: -170.675 Base-Backbone interact. energy: -0.002 local terms energy: -163.089935 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -50.448 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: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -604.522865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.522865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.665583 (E_RNA) where: Base-Base interactions energy: -453.566 where: short stacking energy: -174.540 Base-Backbone interact. energy: -0.042 local terms energy: -151.057670 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -49.402 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: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -582.065701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.065701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.006645 (E_RNA) where: Base-Base interactions energy: -441.909 where: short stacking energy: -167.640 Base-Backbone interact. energy: -0.593 local terms energy: -140.505046 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -587.702872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.702872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.261231 (E_RNA) where: Base-Base interactions energy: -434.950 where: short stacking energy: -170.092 Base-Backbone interact. energy: -0.002 local terms energy: -153.573152 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -543.957805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.957805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.266976 (E_RNA) where: Base-Base interactions energy: -405.859 where: short stacking energy: -150.583 Base-Backbone interact. energy: -1.522 local terms energy: -136.886497 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -514.380572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.380572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.779100 (E_RNA) where: Base-Base interactions energy: -383.325 where: short stacking energy: -143.836 Base-Backbone interact. energy: 0.609 local terms energy: -136.063351 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 4.399 (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: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -525.280625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.280625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.019071 (E_RNA) where: Base-Base interactions energy: -382.050 where: short stacking energy: -138.789 Base-Backbone interact. energy: 1.657 local terms energy: -148.466736 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.841 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -536.570787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.570787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.878418 (E_RNA) where: Base-Base interactions energy: -389.439 where: short stacking energy: -138.703 Base-Backbone interact. energy: 2.071 local terms energy: -149.510029 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -493.116656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.116656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.645498 (E_RNA) where: Base-Base interactions energy: -363.114 where: short stacking energy: -129.648 Base-Backbone interact. energy: -1.857 local terms energy: -131.674975 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -615.720664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.720664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.057145 (E_RNA) where: Base-Base interactions energy: -446.719 where: short stacking energy: -176.188 Base-Backbone interact. energy: -0.001 local terms energy: -169.692457 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -606.364519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.364519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.641060 (E_RNA) where: Base-Base interactions energy: -447.996 where: short stacking energy: -172.827 Base-Backbone interact. energy: -0.001 local terms energy: -158.644134 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -595.791007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.791007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.134247 (E_RNA) where: Base-Base interactions energy: -431.167 where: short stacking energy: -168.472 Base-Backbone interact. energy: -0.002 local terms energy: -164.966216 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -35.744 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -596.260479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.260479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.531992 (E_RNA) where: Base-Base interactions energy: -445.413 where: short stacking energy: -171.144 Base-Backbone interact. energy: -0.165 local terms energy: -150.954195 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -48.657 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: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -570.432455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.432455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.721755 (E_RNA) where: Base-Base interactions energy: -427.244 where: short stacking energy: -160.868 Base-Backbone interact. energy: -0.003 local terms energy: -143.474275 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -529.689204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.689204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.690447 (E_RNA) where: Base-Base interactions energy: -397.623 where: short stacking energy: -150.095 Base-Backbone interact. energy: 2.519 local terms energy: -137.586732 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -529.588787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.588787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.214691 (E_RNA) where: Base-Base interactions energy: -400.360 where: short stacking energy: -149.489 Base-Backbone interact. energy: 0.545 local terms energy: -130.399317 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -37.130 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: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -527.849133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.849133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.514846 (E_RNA) where: Base-Base interactions energy: -389.483 where: short stacking energy: -142.264 Base-Backbone interact. energy: -0.641 local terms energy: -138.629629 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -40.350 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -503.988788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.988788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.558225 (E_RNA) where: Base-Base interactions energy: -386.669 where: short stacking energy: -136.638 Base-Backbone interact. energy: 1.146 local terms energy: -122.703198 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -485.737039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.737039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.918548 (E_RNA) where: Base-Base interactions energy: -377.129 where: short stacking energy: -138.789 Base-Backbone interact. energy: 6.843 local terms energy: -117.633003 where: bonds (distance) C4'-P energy: -8.050 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -615.213319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.213319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.925024 (E_RNA) where: Base-Base interactions energy: -451.097 where: short stacking energy: -175.391 Base-Backbone interact. energy: -0.158 local terms energy: -164.670415 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -616.541205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.541205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.967288 (E_RNA) where: Base-Base interactions energy: -462.090 where: short stacking energy: -176.470 Base-Backbone interact. energy: -0.299 local terms energy: -155.336064 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -600.080183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.080183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.912409 (E_RNA) where: Base-Base interactions energy: -440.005 where: short stacking energy: -180.114 Base-Backbone interact. energy: -0.672 local terms energy: -160.681199 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -591.276603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.276603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.489482 (E_RNA) where: Base-Base interactions energy: -429.342 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.042 local terms energy: -162.105485 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -573.742932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.742932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.942034 (E_RNA) where: Base-Base interactions energy: -427.826 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.239 local terms energy: -145.876597 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -49.885 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: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -526.788927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.788927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.083476 (E_RNA) where: Base-Base interactions energy: -389.056 where: short stacking energy: -146.533 Base-Backbone interact. energy: 3.585 local terms energy: -146.612077 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 5.295 (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: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -528.262025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.262025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.645688 (E_RNA) where: Base-Base interactions energy: -405.614 where: short stacking energy: -161.784 Base-Backbone interact. energy: 1.102 local terms energy: -124.133988 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -39.440 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: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -517.499798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.499798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.531406 (E_RNA) where: Base-Base interactions energy: -383.755 where: short stacking energy: -140.638 Base-Backbone interact. energy: -0.474 local terms energy: -134.301982 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -523.033036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.033036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.693630 (E_RNA) where: Base-Base interactions energy: -396.944 where: short stacking energy: -147.364 Base-Backbone interact. energy: 0.572 local terms energy: -127.320800 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -37.410 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: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -496.966485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.966485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.112741 (E_RNA) where: Base-Base interactions energy: -394.911 where: short stacking energy: -143.784 Base-Backbone interact. energy: 5.917 local terms energy: -109.118371 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -615.680037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.680037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.128815 (E_RNA) where: Base-Base interactions energy: -450.877 where: short stacking energy: -179.533 Base-Backbone interact. energy: -0.758 local terms energy: -164.493676 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -608.470068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.470068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.576501 (E_RNA) where: Base-Base interactions energy: -442.689 where: short stacking energy: -165.132 Base-Backbone interact. energy: -0.001 local terms energy: -165.886396 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -599.594883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.594883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.881634 (E_RNA) where: Base-Base interactions energy: -437.525 where: short stacking energy: -162.152 Base-Backbone interact. energy: -0.003 local terms energy: -162.353665 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -597.814967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.814967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.274446 (E_RNA) where: Base-Base interactions energy: -440.319 where: short stacking energy: -169.723 Base-Backbone interact. energy: -0.002 local terms energy: -157.953473 where: bonds (distance) C4'-P energy: -33.120 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -48.446 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: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -578.674059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.674059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.369832 (E_RNA) where: Base-Base interactions energy: -431.270 where: short stacking energy: -168.737 Base-Backbone interact. energy: -0.001 local terms energy: -148.099098 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -544.030395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.030395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.449879 (E_RNA) where: Base-Base interactions energy: -408.270 where: short stacking energy: -154.770 Base-Backbone interact. energy: 1.172 local terms energy: -138.395350 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -524.398330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.398330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.311158 (E_RNA) where: Base-Base interactions energy: -385.902 where: short stacking energy: -142.484 Base-Backbone interact. energy: 1.092 local terms energy: -140.500850 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -500.557519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.557519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.707842 (E_RNA) where: Base-Base interactions energy: -368.069 where: short stacking energy: -137.358 Base-Backbone interact. energy: -1.599 local terms energy: -133.039778 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 2.150 (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: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -503.321325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.321325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.520279 (E_RNA) where: Base-Base interactions energy: -376.999 where: short stacking energy: -135.329 Base-Backbone interact. energy: 1.359 local terms energy: -129.880046 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -494.854564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.854564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.350127 (E_RNA) where: Base-Base interactions energy: -366.941 where: short stacking energy: -143.122 Base-Backbone interact. energy: 0.562 local terms energy: -132.971096 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 4.496 (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: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -625.279576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.279576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.517955 (E_RNA) where: Base-Base interactions energy: -456.190 where: short stacking energy: -178.923 Base-Backbone interact. energy: -0.122 local terms energy: -169.221097 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -608.409607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.409607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.913443 (E_RNA) where: Base-Base interactions energy: -446.071 where: short stacking energy: -168.400 Base-Backbone interact. energy: -0.002 local terms energy: -162.840751 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -50.329 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: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -589.588598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.588598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.796505 (E_RNA) where: Base-Base interactions energy: -439.984 where: short stacking energy: -167.259 Base-Backbone interact. energy: -0.290 local terms energy: -150.237405 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -597.476760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.476760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.839612 (E_RNA) where: Base-Base interactions energy: -431.693 where: short stacking energy: -167.533 Base-Backbone interact. energy: -0.007 local terms energy: -166.138878 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -581.401464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.401464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.016673 (E_RNA) where: Base-Base interactions energy: -433.794 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.002 local terms energy: -148.221337 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -48.015 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: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -560.117584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.117584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.475133 (E_RNA) where: Base-Base interactions energy: -420.121 where: short stacking energy: -159.275 Base-Backbone interact. energy: 0.296 local terms energy: -140.649296 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -42.026 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: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -516.284674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.284674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.381509 (E_RNA) where: Base-Base interactions energy: -392.751 where: short stacking energy: -143.213 Base-Backbone interact. energy: 0.009 local terms energy: -128.639601 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -516.630636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.630636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.796926 (E_RNA) where: Base-Base interactions energy: -379.863 where: short stacking energy: -135.849 Base-Backbone interact. energy: -1.207 local terms energy: -140.726307 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 5.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -497.877052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.877052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.439504 (E_RNA) where: Base-Base interactions energy: -385.659 where: short stacking energy: -142.227 Base-Backbone interact. energy: 0.607 local terms energy: -113.387260 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -38.050 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: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -502.416316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.416316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.780238 (E_RNA) where: Base-Base interactions energy: -377.774 where: short stacking energy: -143.500 Base-Backbone interact. energy: 0.210 local terms energy: -126.217071 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -617.300503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.300503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.807799 (E_RNA) where: Base-Base interactions energy: -453.800 where: short stacking energy: -175.219 Base-Backbone interact. energy: -0.211 local terms energy: -163.796312 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -50.271 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: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -604.005168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.005168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.230908 (E_RNA) where: Base-Base interactions energy: -443.532 where: short stacking energy: -173.694 Base-Backbone interact. energy: -0.165 local terms energy: -160.533802 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -48.680 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: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -601.732342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.732342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.949473 (E_RNA) where: Base-Base interactions energy: -451.171 where: short stacking energy: -172.145 Base-Backbone interact. energy: -0.001 local terms energy: -152.650159 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.872 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -578.639090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.639090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.072837 (E_RNA) where: Base-Base interactions energy: -432.982 where: short stacking energy: -169.950 Base-Backbone interact. energy: -0.000 local terms energy: -146.090690 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -46.260 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: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -576.994131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.994131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.423721 (E_RNA) where: Base-Base interactions energy: -429.505 where: short stacking energy: -166.778 Base-Backbone interact. energy: -0.577 local terms energy: -147.341594 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -47.390 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: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -520.341427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.341427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.378181 (E_RNA) where: Base-Base interactions energy: -375.560 where: short stacking energy: -145.504 Base-Backbone interact. energy: 0.381 local terms energy: -148.199406 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -41.256 Dist. restrs. and SS energy: 3.037 (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: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -529.935134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.935134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.756120 (E_RNA) where: Base-Base interactions energy: -397.736 where: short stacking energy: -140.107 Base-Backbone interact. energy: -1.126 local terms energy: -131.894015 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -516.096852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.096852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.324238 (E_RNA) where: Base-Base interactions energy: -390.021 where: short stacking energy: -140.191 Base-Backbone interact. energy: -1.167 local terms energy: -126.136049 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -507.542343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.542343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.621831 (E_RNA) where: Base-Base interactions energy: -382.342 where: short stacking energy: -139.953 Base-Backbone interact. energy: 3.279 local terms energy: -130.559085 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -506.793305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.793305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.937407 (E_RNA) where: Base-Base interactions energy: -389.011 where: short stacking energy: -143.533 Base-Backbone interact. energy: -0.911 local terms energy: -119.014772 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -609.785278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.785278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.408009 (E_RNA) where: Base-Base interactions energy: -444.407 where: short stacking energy: -173.552 Base-Backbone interact. energy: -0.025 local terms energy: -165.975842 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -49.622 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: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -596.580134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.580134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.614051 (E_RNA) where: Base-Base interactions energy: -445.044 where: short stacking energy: -171.421 Base-Backbone interact. energy: -0.001 local terms energy: -151.569594 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -604.003754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.003754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.240730 (E_RNA) where: Base-Base interactions energy: -436.445 where: short stacking energy: -170.381 Base-Backbone interact. energy: -0.389 local terms energy: -167.406174 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -48.933 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: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -594.560750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.560750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.705635 (E_RNA) where: Base-Base interactions energy: -437.528 where: short stacking energy: -166.847 Base-Backbone interact. energy: -0.000 local terms energy: -157.386323 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -586.933496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.933496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.270740 (E_RNA) where: Base-Base interactions energy: -430.736 where: short stacking energy: -163.245 Base-Backbone interact. energy: -0.043 local terms energy: -156.491569 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -49.451 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: 188 Temperature: 1.150000 Total energy: -527.353479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.353479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.297765 (E_RNA) where: Base-Base interactions energy: -399.661 where: short stacking energy: -145.907 Base-Backbone interact. energy: 0.078 local terms energy: -130.714814 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 2.944 (S_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: 188 Temperature: 1.200000 Total energy: -511.353073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.353073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.580445 (E_RNA) where: Base-Base interactions energy: -390.047 where: short stacking energy: -145.404 Base-Backbone interact. energy: 1.150 local terms energy: -122.684024 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -511.863296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.863296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.363945 (E_RNA) where: Base-Base interactions energy: -376.167 where: short stacking energy: -136.198 Base-Backbone interact. energy: -0.414 local terms energy: -138.782660 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 3.501 (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: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -514.448835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.448835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.890484 (E_RNA) where: Base-Base interactions energy: -383.415 where: short stacking energy: -135.183 Base-Backbone interact. energy: 1.706 local terms energy: -133.182149 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -37.864 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: 188 Temperature: 1.350000 Total energy: -501.052637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.052637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.329261 (E_RNA) where: Base-Base interactions energy: -367.656 where: short stacking energy: -135.733 Base-Backbone interact. energy: 0.197 local terms energy: -133.870320 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -42.038 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: 189 Temperature: 0.900000 Total energy: -604.029194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.029194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.145900 (E_RNA) where: Base-Base interactions energy: -441.091 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.492 local terms energy: -162.563476 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -49.963 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: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -603.110560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.110560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.253060 (E_RNA) where: Base-Base interactions energy: -454.647 where: short stacking energy: -175.438 Base-Backbone interact. energy: -0.292 local terms energy: -148.314706 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -49.245 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: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -606.720440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.720440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.921230 (E_RNA) where: Base-Base interactions energy: -437.885 where: short stacking energy: -168.568 Base-Backbone interact. energy: -0.028 local terms energy: -169.008524 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -48.235 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: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -599.415875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.415875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.056002 (E_RNA) where: Base-Base interactions energy: -449.613 where: short stacking energy: -174.970 Base-Backbone interact. energy: -0.176 local terms energy: -150.411424 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -587.021196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.021196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.228052 (E_RNA) where: Base-Base interactions energy: -437.335 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.125 local terms energy: -149.768414 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -524.256310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.256310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.813595 (E_RNA) where: Base-Base interactions energy: -393.197 where: short stacking energy: -145.459 Base-Backbone interact. energy: 4.138 local terms energy: -138.835557 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -529.247304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.247304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.910657 (E_RNA) where: Base-Base interactions energy: -397.294 where: short stacking energy: -144.617 Base-Backbone interact. energy: -0.417 local terms energy: -132.198893 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -39.692 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: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -543.978834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.978834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.401386 (E_RNA) where: Base-Base interactions energy: -411.325 where: short stacking energy: -154.268 Base-Backbone interact. energy: 0.769 local terms energy: -133.845175 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -513.847883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.847883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.952938 (E_RNA) where: Base-Base interactions energy: -384.838 where: short stacking energy: -140.760 Base-Backbone interact. energy: 3.301 local terms energy: -135.415687 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -496.352099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.352099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.056484 (E_RNA) where: Base-Base interactions energy: -382.128 where: short stacking energy: -136.110 Base-Backbone interact. energy: -0.143 local terms energy: -116.786279 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 2.704 (S_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: 190 Temperature: 0.900000 Total energy: -617.586959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.586959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.102117 (E_RNA) where: Base-Base interactions energy: -458.184 where: short stacking energy: -175.951 Base-Backbone interact. energy: -0.000 local terms energy: -159.918419 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -49.093 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: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -613.815991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.815991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.157803 (E_RNA) where: Base-Base interactions energy: -445.091 where: short stacking energy: -173.840 Base-Backbone interact. energy: -0.650 local terms energy: -168.417073 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -607.056062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.056062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.176475 (E_RNA) where: Base-Base interactions energy: -447.294 where: short stacking energy: -180.138 Base-Backbone interact. energy: -0.001 local terms energy: -159.881285 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -593.461672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.461672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.789690 (E_RNA) where: Base-Base interactions energy: -439.992 where: short stacking energy: -174.642 Base-Backbone interact. energy: -0.587 local terms energy: -153.463940 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -589.872796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.872796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.314793 (E_RNA) where: Base-Base interactions energy: -432.002 where: short stacking energy: -167.424 Base-Backbone interact. energy: -0.000 local terms energy: -158.312762 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -526.308954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.308954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.838490 (E_RNA) where: Base-Base interactions energy: -387.664 where: short stacking energy: -141.708 Base-Backbone interact. energy: 0.874 local terms energy: -144.639901 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -562.235508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.235508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.489553 (E_RNA) where: Base-Base interactions energy: -429.057 where: short stacking energy: -160.259 Base-Backbone interact. energy: 3.638 local terms energy: -137.070145 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -518.868787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.868787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.551364 (E_RNA) where: Base-Base interactions energy: -386.391 where: short stacking energy: -142.746 Base-Backbone interact. energy: -1.856 local terms energy: -131.303971 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -40.879 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: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -505.565848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.565848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.495111 (E_RNA) where: Base-Base interactions energy: -386.419 where: short stacking energy: -146.248 Base-Backbone interact. energy: 1.120 local terms energy: -123.195981 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -13.210 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -517.211712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.211712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.704873 (E_RNA) where: Base-Base interactions energy: -378.439 where: short stacking energy: -143.926 Base-Backbone interact. energy: -2.087 local terms energy: -137.178662 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -39.381 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: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -618.659604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.659604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.862885 (E_RNA) where: Base-Base interactions energy: -448.042 where: short stacking energy: -167.033 Base-Backbone interact. energy: -0.001 local terms energy: -170.820280 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -52.020 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: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -608.368098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.368098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.788195 (E_RNA) where: Base-Base interactions energy: -448.665 where: short stacking energy: -175.131 Base-Backbone interact. energy: -0.592 local terms energy: -160.025559 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.420 (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: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -606.669266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.669266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.800939 (E_RNA) where: Base-Base interactions energy: -445.790 where: short stacking energy: -169.969 Base-Backbone interact. energy: 0.055 local terms energy: -161.065388 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -596.796808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.796808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.945778 (E_RNA) where: Base-Base interactions energy: -436.770 where: short stacking energy: -168.579 Base-Backbone interact. energy: -0.521 local terms energy: -159.654334 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -581.307456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.307456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.515119 (E_RNA) where: Base-Base interactions energy: -437.261 where: short stacking energy: -163.044 Base-Backbone interact. energy: -0.123 local terms energy: -144.130361 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -47.130 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: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -558.951649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.951649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.603405 (E_RNA) where: Base-Base interactions energy: -420.504 where: short stacking energy: -156.799 Base-Backbone interact. energy: 0.171 local terms energy: -139.270445 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -531.997547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.997547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.815652 (E_RNA) where: Base-Base interactions energy: -393.816 where: short stacking energy: -148.611 Base-Backbone interact. energy: -0.715 local terms energy: -141.284468 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -509.793129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.793129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.551730 (E_RNA) where: Base-Base interactions energy: -373.136 where: short stacking energy: -135.881 Base-Backbone interact. energy: -1.879 local terms energy: -136.536091 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -521.078345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.078345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.024330 (E_RNA) where: Base-Base interactions energy: -392.630 where: short stacking energy: -150.277 Base-Backbone interact. energy: 0.344 local terms energy: -129.738209 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -514.041536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.041536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.956598 (E_RNA) where: Base-Base interactions energy: -393.685 where: short stacking energy: -145.484 Base-Backbone interact. energy: -1.137 local terms energy: -120.134283 where: bonds (distance) C4'-P energy: -10.012 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -39.499 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: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -613.258082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.258082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.274671 (E_RNA) where: Base-Base interactions energy: -447.264 where: short stacking energy: -172.097 Base-Backbone interact. energy: -0.003 local terms energy: -166.007297 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -613.765324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.765324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.165519 (E_RNA) where: Base-Base interactions energy: -451.935 where: short stacking energy: -174.001 Base-Backbone interact. energy: -0.000 local terms energy: -162.230816 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -50.002 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: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -588.306207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.306207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.447811 (E_RNA) where: Base-Base interactions energy: -436.183 where: short stacking energy: -167.972 Base-Backbone interact. energy: -0.003 local terms energy: -153.278263 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -594.253869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.253869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.624896 (E_RNA) where: Base-Base interactions energy: -436.478 where: short stacking energy: -167.376 Base-Backbone interact. energy: -0.004 local terms energy: -158.143325 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -564.547910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.547910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.715488 (E_RNA) where: Base-Base interactions energy: -420.869 where: short stacking energy: -152.598 Base-Backbone interact. energy: -0.317 local terms energy: -143.528820 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -43.741 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -581.242460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.242460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.623659 (E_RNA) where: Base-Base interactions energy: -431.744 where: short stacking energy: -163.266 Base-Backbone interact. energy: 0.174 local terms energy: -150.053736 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -49.961 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: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -520.503738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.503738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.200169 (E_RNA) where: Base-Base interactions energy: -381.234 where: short stacking energy: -137.622 Base-Backbone interact. energy: -0.751 local terms energy: -140.215757 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -505.877556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.877556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.189562 (E_RNA) where: Base-Base interactions energy: -382.184 where: short stacking energy: -132.772 Base-Backbone interact. energy: 5.668 local terms energy: -135.164508 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -520.077765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.077765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.850161 (E_RNA) where: Base-Base interactions energy: -390.480 where: short stacking energy: -145.470 Base-Backbone interact. energy: 2.600 local terms energy: -132.969812 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -507.638426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.638426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.189290 (E_RNA) where: Base-Base interactions energy: -385.594 where: short stacking energy: -150.108 Base-Backbone interact. energy: 1.383 local terms energy: -123.978227 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -10.557 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -612.819382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.819382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.949564 (E_RNA) where: Base-Base interactions energy: -451.792 where: short stacking energy: -173.450 Base-Backbone interact. energy: -0.017 local terms energy: -161.139669 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -50.366 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: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -610.211742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.211742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.527787 (E_RNA) where: Base-Base interactions energy: -449.088 where: short stacking energy: -174.019 Base-Backbone interact. energy: -0.001 local terms energy: -161.438679 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -51.867 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: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -595.981484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.981484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.127978 (E_RNA) where: Base-Base interactions energy: -439.500 where: short stacking energy: -169.636 Base-Backbone interact. energy: -0.001 local terms energy: -156.627534 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -46.205 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: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -585.419861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.419861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.704704 (E_RNA) where: Base-Base interactions energy: -439.947 where: short stacking energy: -172.059 Base-Backbone interact. energy: -0.040 local terms energy: -145.717932 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -47.799 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: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -555.539282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.539282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.168690 (E_RNA) where: Base-Base interactions energy: -407.417 where: short stacking energy: -149.458 Base-Backbone interact. energy: 0.212 local terms energy: -148.963937 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -40.766 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: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -581.072052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.072052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.702687 (E_RNA) where: Base-Base interactions energy: -429.967 where: short stacking energy: -164.046 Base-Backbone interact. energy: -0.725 local terms energy: -151.011217 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -48.705 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: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -535.684715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.684715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.978002 (E_RNA) where: Base-Base interactions energy: -402.476 where: short stacking energy: -149.760 Base-Backbone interact. energy: 0.337 local terms energy: -136.838640 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -513.918498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.918498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.310890 (E_RNA) where: Base-Base interactions energy: -400.717 where: short stacking energy: -148.221 Base-Backbone interact. energy: 0.933 local terms energy: -117.527113 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -493.142364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.142364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.642745 (E_RNA) where: Base-Base interactions energy: -375.655 where: short stacking energy: -138.527 Base-Backbone interact. energy: -0.795 local terms energy: -118.192039 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -488.752256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.752256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.783644 (E_RNA) where: Base-Base interactions energy: -371.437 where: short stacking energy: -132.143 Base-Backbone interact. energy: 2.988 local terms energy: -121.334438 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -620.752069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.752069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.068526 (E_RNA) where: Base-Base interactions energy: -455.504 where: short stacking energy: -176.643 Base-Backbone interact. energy: -0.007 local terms energy: -165.556890 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -614.478711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.478711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.576029 (E_RNA) where: Base-Base interactions energy: -454.912 where: short stacking energy: -176.022 Base-Backbone interact. energy: -0.316 local terms energy: -159.347927 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -595.413221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.413221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.816561 (E_RNA) where: Base-Base interactions energy: -439.389 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.334 local terms energy: -156.591247 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -588.158666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.158666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.645390 (E_RNA) where: Base-Base interactions energy: -438.988 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.001 local terms energy: -149.976509 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -591.562378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.562378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.686611 (E_RNA) where: Base-Base interactions energy: -438.362 where: short stacking energy: -168.418 Base-Backbone interact. energy: -0.003 local terms energy: -153.321272 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -550.986962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.986962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.145941 (E_RNA) where: Base-Base interactions energy: -423.911 where: short stacking energy: -160.666 Base-Backbone interact. energy: -0.068 local terms energy: -127.167167 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -40.688 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: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -534.968914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.968914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.242342 (E_RNA) where: Base-Base interactions energy: -399.192 where: short stacking energy: -149.221 Base-Backbone interact. energy: -0.951 local terms energy: -136.100031 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -518.586926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.586926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.003278 (E_RNA) where: Base-Base interactions energy: -397.868 where: short stacking energy: -149.206 Base-Backbone interact. energy: -0.034 local terms energy: -121.101808 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -504.956086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.956086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.490347 (E_RNA) where: Base-Base interactions energy: -385.686 where: short stacking energy: -145.697 Base-Backbone interact. energy: 0.194 local terms energy: -119.998547 where: bonds (distance) C4'-P energy: -10.943 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -35.867 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: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -501.796540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.796540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.414421 (E_RNA) where: Base-Base interactions energy: -381.397 where: short stacking energy: -145.358 Base-Backbone interact. energy: 1.828 local terms energy: -127.845041 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 5.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -615.427663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.427663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.642558 (E_RNA) where: Base-Base interactions energy: -450.557 where: short stacking energy: -174.824 Base-Backbone interact. energy: -0.578 local terms energy: -164.507797 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -32.752 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -51.732 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: 195 Temperature: 0.950000 Total energy: -602.428308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.428308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.662364 (E_RNA) where: Base-Base interactions energy: -443.039 where: short stacking energy: -167.620 Base-Backbone interact. energy: -0.122 local terms energy: -159.500640 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -47.856 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: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -601.022790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.022790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.328952 (E_RNA) where: Base-Base interactions energy: -450.483 where: short stacking energy: -172.327 Base-Backbone interact. energy: -0.240 local terms energy: -150.605364 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -596.898764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.898764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.196202 (E_RNA) where: Base-Base interactions energy: -435.893 where: short stacking energy: -173.664 Base-Backbone interact. energy: -0.534 local terms energy: -160.768628 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -584.010634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.010634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.351243 (E_RNA) where: Base-Base interactions energy: -435.074 where: short stacking energy: -169.512 Base-Backbone interact. energy: -0.001 local terms energy: -150.059056 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -548.457296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.457296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.702793 (E_RNA) where: Base-Base interactions energy: -421.640 where: short stacking energy: -155.402 Base-Backbone interact. energy: 4.457 local terms energy: -131.519814 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -42.359 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: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -534.223144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.223144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.836617 (E_RNA) where: Base-Base interactions energy: -400.213 where: short stacking energy: -144.042 Base-Backbone interact. energy: 0.344 local terms energy: -134.967824 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -522.930353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.930353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.372544 (E_RNA) where: Base-Base interactions energy: -389.993 where: short stacking energy: -149.576 Base-Backbone interact. energy: -0.258 local terms energy: -135.121502 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 2.442 (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: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -497.727518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.727518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.499459 (E_RNA) where: Base-Base interactions energy: -382.920 where: short stacking energy: -139.319 Base-Backbone interact. energy: 2.393 local terms energy: -117.972511 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -498.722849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.722849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.866385 (E_RNA) where: Base-Base interactions energy: -375.030 where: short stacking energy: -134.134 Base-Backbone interact. energy: -1.382 local terms energy: -125.454775 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -605.885005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.885005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.055810 (E_RNA) where: Base-Base interactions energy: -444.856 where: short stacking energy: -173.720 Base-Backbone interact. energy: -0.007 local terms energy: -161.193288 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -46.362 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: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -619.867995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.867995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.384075 (E_RNA) where: Base-Base interactions energy: -448.271 where: short stacking energy: -171.748 Base-Backbone interact. energy: -0.122 local terms energy: -171.990634 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -601.343243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.343243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.840332 (E_RNA) where: Base-Base interactions energy: -442.752 where: short stacking energy: -171.728 Base-Backbone interact. energy: -0.001 local terms energy: -159.086776 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -49.398 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: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -602.128695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.128695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.431015 (E_RNA) where: Base-Base interactions energy: -446.227 where: short stacking energy: -173.243 Base-Backbone interact. energy: -0.001 local terms energy: -156.203475 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -49.319 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: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -557.846693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.846693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.628900 (E_RNA) where: Base-Base interactions energy: -412.851 where: short stacking energy: -147.937 Base-Backbone interact. energy: -0.233 local terms energy: -145.545249 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -44.022 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: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -585.212521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.212521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.965089 (E_RNA) where: Base-Base interactions energy: -431.071 where: short stacking energy: -172.634 Base-Backbone interact. energy: -0.001 local terms energy: -155.725458 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -525.864034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.864034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.168446 (E_RNA) where: Base-Base interactions energy: -392.451 where: short stacking energy: -143.070 Base-Backbone interact. energy: 0.276 local terms energy: -133.994240 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -515.054946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.054946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.883260 (E_RNA) where: Base-Base interactions energy: -380.081 where: short stacking energy: -134.697 Base-Backbone interact. energy: -0.418 local terms energy: -136.384005 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -505.078592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.078592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.730689 (E_RNA) where: Base-Base interactions energy: -381.761 where: short stacking energy: -142.954 Base-Backbone interact. energy: 4.952 local terms energy: -129.921340 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 1.652 (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: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -481.878033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.878033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.912625 (E_RNA) where: Base-Base interactions energy: -367.430 where: short stacking energy: -131.341 Base-Backbone interact. energy: -1.328 local terms energy: -115.154358 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -34.585 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -605.526682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.526682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.829265 (E_RNA) where: Base-Base interactions energy: -442.112 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.048 local terms energy: -163.669318 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -600.602912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.602912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.089858 (E_RNA) where: Base-Base interactions energy: -436.131 where: short stacking energy: -167.821 Base-Backbone interact. energy: -0.050 local terms energy: -164.909449 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -606.932580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.932580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.695869 (E_RNA) where: Base-Base interactions energy: -443.326 where: short stacking energy: -172.922 Base-Backbone interact. energy: -0.001 local terms energy: -164.368906 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -50.913 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: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -582.696399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.696399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.187509 (E_RNA) where: Base-Base interactions energy: -432.382 where: short stacking energy: -169.702 Base-Backbone interact. energy: -0.004 local terms energy: -150.801448 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -554.544384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.544384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.328828 (E_RNA) where: Base-Base interactions energy: -420.708 where: short stacking energy: -154.143 Base-Backbone interact. energy: 0.932 local terms energy: -135.553113 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -42.817 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -576.562252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.562252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.028211 (E_RNA) where: Base-Base interactions energy: -427.724 where: short stacking energy: -165.754 Base-Backbone interact. energy: -0.045 local terms energy: -150.692083 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -513.120414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.120414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.486699 (E_RNA) where: Base-Base interactions energy: -389.801 where: short stacking energy: -141.758 Base-Backbone interact. energy: -0.584 local terms energy: -126.102014 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 3.366 (S_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: 197 Temperature: 1.250000 Total energy: -520.989824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.989824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.001235 (E_RNA) where: Base-Base interactions energy: -385.321 where: short stacking energy: -142.185 Base-Backbone interact. energy: -0.624 local terms energy: -141.056631 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 6.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -507.663672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.663672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.809979 (E_RNA) where: Base-Base interactions energy: -381.600 where: short stacking energy: -143.959 Base-Backbone interact. energy: 2.886 local terms energy: -133.095292 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -488.408324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.408324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.031320 (E_RNA) where: Base-Base interactions energy: -358.427 where: short stacking energy: -132.356 Base-Backbone interact. energy: 0.371 local terms energy: -130.975664 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -38.229 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: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -611.431714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.431714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.894670 (E_RNA) where: Base-Base interactions energy: -451.709 where: short stacking energy: -173.321 Base-Backbone interact. energy: -0.001 local terms energy: -160.616609 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -600.007911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.007911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.206159 (E_RNA) where: Base-Base interactions energy: -439.997 where: short stacking energy: -172.455 Base-Backbone interact. energy: -0.001 local terms energy: -160.207782 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -602.039860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.039860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.496042 (E_RNA) where: Base-Base interactions energy: -433.458 where: short stacking energy: -164.277 Base-Backbone interact. energy: -0.788 local terms energy: -168.249768 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -49.621 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: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -594.970123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.970123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.259468 (E_RNA) where: Base-Base interactions energy: -442.276 where: short stacking energy: -168.619 Base-Backbone interact. energy: -0.004 local terms energy: -152.980251 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -590.860204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.860204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.505694 (E_RNA) where: Base-Base interactions energy: -440.723 where: short stacking energy: -170.444 Base-Backbone interact. energy: -0.001 local terms energy: -150.782051 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -537.302117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.302117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.777638 (E_RNA) where: Base-Base interactions energy: -393.636 where: short stacking energy: -148.954 Base-Backbone interact. energy: 1.894 local terms energy: -146.035154 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -509.649172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.649172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.011141 (E_RNA) where: Base-Base interactions energy: -373.747 where: short stacking energy: -133.724 Base-Backbone interact. energy: -0.594 local terms energy: -136.669569 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: 1.362 (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: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -517.542008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.542008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.419540 (E_RNA) where: Base-Base interactions energy: -380.513 where: short stacking energy: -126.855 Base-Backbone interact. energy: 0.001 local terms energy: -137.907350 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -38.304 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: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -516.883853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.883853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.064564 (E_RNA) where: Base-Base interactions energy: -380.807 where: short stacking energy: -135.441 Base-Backbone interact. energy: -0.030 local terms energy: -137.227851 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -507.901338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.901338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.800147 (E_RNA) where: Base-Base interactions energy: -377.363 where: short stacking energy: -141.980 Base-Backbone interact. energy: 0.761 local terms energy: -135.846301 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -611.052312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.052312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.703291 (E_RNA) where: Base-Base interactions energy: -448.686 where: short stacking energy: -175.075 Base-Backbone interact. energy: -0.001 local terms energy: -163.016746 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -49.886 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: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -607.656100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.656100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.006365 (E_RNA) where: Base-Base interactions energy: -446.399 where: short stacking energy: -162.172 Base-Backbone interact. energy: -0.001 local terms energy: -162.125459 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -595.968118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.968118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.291793 (E_RNA) where: Base-Base interactions energy: -432.445 where: short stacking energy: -169.143 Base-Backbone interact. energy: -0.011 local terms energy: -163.836424 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -587.921923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.921923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.006483 (E_RNA) where: Base-Base interactions energy: -442.121 where: short stacking energy: -171.501 Base-Backbone interact. energy: -0.010 local terms energy: -146.375948 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -604.724912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.724912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.099553 (E_RNA) where: Base-Base interactions energy: -441.964 where: short stacking energy: -168.064 Base-Backbone interact. energy: -0.000 local terms energy: -163.135435 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -50.858 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: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -540.364154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.364154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.446023 (E_RNA) where: Base-Base interactions energy: -403.952 where: short stacking energy: -147.573 Base-Backbone interact. energy: -0.049 local terms energy: -137.445002 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -40.620 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: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -532.353409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.353409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.035145 (E_RNA) where: Base-Base interactions energy: -398.473 where: short stacking energy: -140.230 Base-Backbone interact. energy: 1.080 local terms energy: -135.642598 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -519.245281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.245281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.845198 (E_RNA) where: Base-Base interactions energy: -389.439 where: short stacking energy: -151.125 Base-Backbone interact. energy: -2.108 local terms energy: -131.297924 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -500.528901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.528901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.195005 (E_RNA) where: Base-Base interactions energy: -369.013 where: short stacking energy: -137.954 Base-Backbone interact. energy: 1.954 local terms energy: -136.136111 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -38.877 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: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -519.624674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.624674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.303514 (E_RNA) where: Base-Base interactions energy: -387.987 where: short stacking energy: -145.607 Base-Backbone interact. energy: 2.655 local terms energy: -134.970939 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -606.777787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.777787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.996738 (E_RNA) where: Base-Base interactions energy: -443.503 where: short stacking energy: -169.412 Base-Backbone interact. energy: -0.284 local terms energy: -163.210123 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -605.859271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.859271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.211378 (E_RNA) where: Base-Base interactions energy: -438.580 where: short stacking energy: -169.552 Base-Backbone interact. energy: -0.000 local terms energy: -168.153367 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -604.982138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.982138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.016561 (E_RNA) where: Base-Base interactions energy: -447.658 where: short stacking energy: -166.513 Base-Backbone interact. energy: -0.238 local terms energy: -157.119713 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -599.058237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.058237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.152700 (E_RNA) where: Base-Base interactions energy: -444.877 where: short stacking energy: -173.209 Base-Backbone interact. energy: 1.644 local terms energy: -156.197412 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.094 (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: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -592.182918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.182918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.367106 (E_RNA) where: Base-Base interactions energy: -428.463 where: short stacking energy: -165.020 Base-Backbone interact. energy: -0.004 local terms energy: -163.900352 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -50.510 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: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -534.149651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.149651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.003272 (E_RNA) where: Base-Base interactions energy: -403.496 where: short stacking energy: -151.639 Base-Backbone interact. energy: -0.125 local terms energy: -131.382679 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -43.215 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -530.743150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.743150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.076650 (E_RNA) where: Base-Base interactions energy: -397.127 where: short stacking energy: -155.799 Base-Backbone interact. energy: -0.082 local terms energy: -134.867777 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -39.484 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: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -530.303977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.303977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.487831 (E_RNA) where: Base-Base interactions energy: -404.975 where: short stacking energy: -152.471 Base-Backbone interact. energy: 1.796 local terms energy: -127.308595 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -40.121 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: 200 Temperature: 1.300000 Total energy: -497.389531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.389531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.064864 (E_RNA) where: Base-Base interactions energy: -378.853 where: short stacking energy: -134.938 Base-Backbone interact. energy: 0.979 local terms energy: -120.191372 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -493.889988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.889988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.049200 (E_RNA) where: Base-Base interactions energy: -381.952 where: short stacking energy: -139.206 Base-Backbone interact. energy: -0.517 local terms energy: -112.939340 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -618.468078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.468078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.505318 (E_RNA) where: Base-Base interactions energy: -450.489 where: short stacking energy: -171.347 Base-Backbone interact. energy: -0.042 local terms energy: -167.974327 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -605.663334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.663334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.122611 (E_RNA) where: Base-Base interactions energy: -446.385 where: short stacking energy: -171.806 Base-Backbone interact. energy: -0.253 local terms energy: -159.484155 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -51.051 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: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -600.326125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.326125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.360410 (E_RNA) where: Base-Base interactions energy: -441.428 where: short stacking energy: -166.743 Base-Backbone interact. energy: -0.001 local terms energy: -158.930945 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -590.434289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.434289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.983822 (E_RNA) where: Base-Base interactions energy: -433.520 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.117 local terms energy: -157.418958 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -589.208749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.208749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.386598 (E_RNA) where: Base-Base interactions energy: -435.312 where: short stacking energy: -162.378 Base-Backbone interact. energy: -0.004 local terms energy: -154.070507 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -535.433441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.433441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.062704 (E_RNA) where: Base-Base interactions energy: -406.470 where: short stacking energy: -149.915 Base-Backbone interact. energy: -0.644 local terms energy: -128.948830 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -39.114 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: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -510.240200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.240200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.355824 (E_RNA) where: Base-Base interactions energy: -381.851 where: short stacking energy: -137.549 Base-Backbone interact. energy: 0.449 local terms energy: -133.954014 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 5.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -513.803459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.803459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.470760 (E_RNA) where: Base-Base interactions energy: -377.868 where: short stacking energy: -133.919 Base-Backbone interact. energy: 0.474 local terms energy: -137.076740 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -39.057 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: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -483.010181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.010181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.441692 (E_RNA) where: Base-Base interactions energy: -355.313 where: short stacking energy: -143.887 Base-Backbone interact. energy: 0.165 local terms energy: -130.294077 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -494.260838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.260838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.615544 (E_RNA) where: Base-Base interactions energy: -373.380 where: short stacking energy: -142.601 Base-Backbone interact. energy: 0.183 local terms energy: -127.418918 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 6.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -624.550102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.550102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.566374 (E_RNA) where: Base-Base interactions energy: -454.353 where: short stacking energy: -175.762 Base-Backbone interact. energy: -0.001 local terms energy: -170.328718 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -614.087881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.087881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.190495 (E_RNA) where: Base-Base interactions energy: -448.401 where: short stacking energy: -169.943 Base-Backbone interact. energy: -0.000 local terms energy: -165.789299 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -50.161 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: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -600.342588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.342588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.858244 (E_RNA) where: Base-Base interactions energy: -445.147 where: short stacking energy: -171.249 Base-Backbone interact. energy: -0.000 local terms energy: -156.393800 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -595.637173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.637173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.844693 (E_RNA) where: Base-Base interactions energy: -438.789 where: short stacking energy: -164.854 Base-Backbone interact. energy: -0.043 local terms energy: -157.012636 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -49.015 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: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -583.092848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.092848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.347056 (E_RNA) where: Base-Base interactions energy: -430.935 where: short stacking energy: -164.816 Base-Backbone interact. energy: -0.165 local terms energy: -152.247548 where: bonds (distance) C4'-P energy: -12.429 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -542.486367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.486367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.596588 (E_RNA) where: Base-Base interactions energy: -409.170 where: short stacking energy: -154.563 Base-Backbone interact. energy: 0.629 local terms energy: -135.055083 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -42.575 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -527.763416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.763416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.095363 (E_RNA) where: Base-Base interactions energy: -393.361 where: short stacking energy: -142.957 Base-Backbone interact. energy: 0.950 local terms energy: -137.025922 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -492.137776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.137776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.603207 (E_RNA) where: Base-Base interactions energy: -376.274 where: short stacking energy: -140.631 Base-Backbone interact. energy: -0.459 local terms energy: -116.870205 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 1.465 (S_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: 202 Temperature: 1.300000 Total energy: -517.029057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.029057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.286105 (E_RNA) where: Base-Base interactions energy: -390.196 where: short stacking energy: -142.163 Base-Backbone interact. energy: -0.475 local terms energy: -129.834806 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -478.097659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.097659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.414427 (E_RNA) where: Base-Base interactions energy: -356.554 where: short stacking energy: -130.580 Base-Backbone interact. energy: 0.211 local terms energy: -127.071066 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -615.743074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.743074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.848065 (E_RNA) where: Base-Base interactions energy: -450.415 where: short stacking energy: -171.499 Base-Backbone interact. energy: 0.474 local terms energy: -165.907182 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -52.137 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: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -609.591500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.591500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.978305 (E_RNA) where: Base-Base interactions energy: -442.356 where: short stacking energy: -165.301 Base-Backbone interact. energy: -0.131 local terms energy: -167.491926 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -601.088536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.088536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.119811 (E_RNA) where: Base-Base interactions energy: -443.735 where: short stacking energy: -168.897 Base-Backbone interact. energy: -0.003 local terms energy: -157.418530 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.031 (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: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -593.147136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.147136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.611293 (E_RNA) where: Base-Base interactions energy: -446.061 where: short stacking energy: -170.733 Base-Backbone interact. energy: -0.001 local terms energy: -147.549797 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -50.339 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: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -590.675007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.675007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.256779 (E_RNA) where: Base-Base interactions energy: -429.440 where: short stacking energy: -165.455 Base-Backbone interact. energy: -0.000 local terms energy: -161.816207 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -49.572 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: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -545.507293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.507293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.184667 (E_RNA) where: Base-Base interactions energy: -396.667 where: short stacking energy: -152.088 Base-Backbone interact. energy: -0.104 local terms energy: -149.414031 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -541.282759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.282759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.972087 (E_RNA) where: Base-Base interactions energy: -402.384 where: short stacking energy: -149.839 Base-Backbone interact. energy: -0.013 local terms energy: -139.575070 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -519.964833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.964833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.360592 (E_RNA) where: Base-Base interactions energy: -405.649 where: short stacking energy: -155.569 Base-Backbone interact. energy: 4.933 local terms energy: -122.361190 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -491.950946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.950946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.154653 (E_RNA) where: Base-Base interactions energy: -371.325 where: short stacking energy: -138.247 Base-Backbone interact. energy: -0.232 local terms energy: -122.597552 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 2.204 (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: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -487.580103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.580103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.308941 (E_RNA) where: Base-Base interactions energy: -367.980 where: short stacking energy: -134.407 Base-Backbone interact. energy: -0.439 local terms energy: -123.890347 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 4.729 (S_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: 204 Temperature: 0.900000 Total energy: -612.353098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.353098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.603203 (E_RNA) where: Base-Base interactions energy: -450.246 where: short stacking energy: -171.689 Base-Backbone interact. energy: -0.001 local terms energy: -162.356517 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -48.782 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: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -602.474335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.474335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.700293 (E_RNA) where: Base-Base interactions energy: -448.118 where: short stacking energy: -177.907 Base-Backbone interact. energy: -0.240 local terms energy: -154.342393 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -47.702 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: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -597.800280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.800280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.963780 (E_RNA) where: Base-Base interactions energy: -437.025 where: short stacking energy: -169.733 Base-Backbone interact. energy: -0.290 local terms energy: -160.649390 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -591.475624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.475624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.636105 (E_RNA) where: Base-Base interactions energy: -437.030 where: short stacking energy: -169.050 Base-Backbone interact. energy: -0.003 local terms energy: -154.602411 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -605.135400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.135400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.434871 (E_RNA) where: Base-Base interactions energy: -449.995 where: short stacking energy: -170.443 Base-Backbone interact. energy: -0.279 local terms energy: -155.160697 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -548.237265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.237265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.430505 (E_RNA) where: Base-Base interactions energy: -396.617 where: short stacking energy: -149.782 Base-Backbone interact. energy: -0.373 local terms energy: -151.440138 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -43.626 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: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -531.835346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.835346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.766244 (E_RNA) where: Base-Base interactions energy: -403.348 where: short stacking energy: -152.217 Base-Backbone interact. energy: 0.207 local terms energy: -129.624841 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -40.734 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -523.887180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.887180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.580293 (E_RNA) where: Base-Base interactions energy: -411.685 where: short stacking energy: -154.638 Base-Backbone interact. energy: -1.761 local terms energy: -115.243478 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -485.251696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.251696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.250444 (E_RNA) where: Base-Base interactions energy: -370.855 where: short stacking energy: -133.377 Base-Backbone interact. energy: -0.302 local terms energy: -120.093739 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -34.881 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: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -480.867072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.867072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.398069 (E_RNA) where: Base-Base interactions energy: -359.559 where: short stacking energy: -130.346 Base-Backbone interact. energy: -0.313 local terms energy: -127.526813 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 6.531 (S_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: 205 Temperature: 0.900000 Total energy: -611.898045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.898045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.945884 (E_RNA) where: Base-Base interactions energy: -451.882 where: short stacking energy: -171.392 Base-Backbone interact. energy: -0.001 local terms energy: -160.062414 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -599.574171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.574171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.786303 (E_RNA) where: Base-Base interactions energy: -444.738 where: short stacking energy: -170.856 Base-Backbone interact. energy: -0.001 local terms energy: -155.046857 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -49.514 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: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -584.707524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.707524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.926075 (E_RNA) where: Base-Base interactions energy: -436.042 where: short stacking energy: -166.475 Base-Backbone interact. energy: -0.698 local terms energy: -149.186377 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -588.479597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.479597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.058102 (E_RNA) where: Base-Base interactions energy: -430.205 where: short stacking energy: -169.647 Base-Backbone interact. energy: -0.002 local terms energy: -158.850634 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -49.195 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: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -588.492805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.492805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.678219 (E_RNA) where: Base-Base interactions energy: -435.083 where: short stacking energy: -167.986 Base-Backbone interact. energy: -0.588 local terms energy: -153.006994 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -49.250 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: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -547.530002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.530002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.756186 (E_RNA) where: Base-Base interactions energy: -404.084 where: short stacking energy: -153.357 Base-Backbone interact. energy: 1.243 local terms energy: -144.914682 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -42.181 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -536.846899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.846899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.362753 (E_RNA) where: Base-Base interactions energy: -398.371 where: short stacking energy: -149.025 Base-Backbone interact. energy: 1.490 local terms energy: -140.482463 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -516.047020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.047020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.100756 (E_RNA) where: Base-Base interactions energy: -386.349 where: short stacking energy: -146.277 Base-Backbone interact. energy: 1.707 local terms energy: -132.459595 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -502.700031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.700031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.134748 (E_RNA) where: Base-Base interactions energy: -380.078 where: short stacking energy: -136.522 Base-Backbone interact. energy: -1.005 local terms energy: -126.732025 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -485.442618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.442618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.841262 (E_RNA) where: Base-Base interactions energy: -359.104 where: short stacking energy: -128.354 Base-Backbone interact. energy: -0.091 local terms energy: -130.646947 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 4.399 (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: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -606.538072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.538072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.706170 (E_RNA) where: Base-Base interactions energy: -443.312 where: short stacking energy: -173.141 Base-Backbone interact. energy: -0.002 local terms energy: -163.392222 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -50.879 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: 206 Temperature: 0.950000 Total energy: -609.813896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.813896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.113888 (E_RNA) where: Base-Base interactions energy: -440.203 where: short stacking energy: -174.767 Base-Backbone interact. energy: -0.003 local terms energy: -170.681692 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -601.340439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.340439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.577649 (E_RNA) where: Base-Base interactions energy: -436.969 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.239 local terms energy: -164.369833 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -583.125071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.125071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.623342 (E_RNA) where: Base-Base interactions energy: -437.285 where: short stacking energy: -165.319 Base-Backbone interact. energy: -0.015 local terms energy: -147.465094 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -593.277324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.277324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.927864 (E_RNA) where: Base-Base interactions energy: -444.216 where: short stacking energy: -174.365 Base-Backbone interact. energy: -0.002 local terms energy: -150.564423 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -545.695652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.695652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.442125 (E_RNA) where: Base-Base interactions energy: -407.149 where: short stacking energy: -149.232 Base-Backbone interact. energy: 1.191 local terms energy: -140.484138 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -41.906 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: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -522.605634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.605634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.254061 (E_RNA) where: Base-Base interactions energy: -395.737 where: short stacking energy: -137.421 Base-Backbone interact. energy: -0.894 local terms energy: -126.624005 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -36.728 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: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -523.423958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.423958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.883895 (E_RNA) where: Base-Base interactions energy: -405.143 where: short stacking energy: -149.235 Base-Backbone interact. energy: 6.297 local terms energy: -126.037313 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -520.089806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.089806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.310694 (E_RNA) where: Base-Base interactions energy: -394.238 where: short stacking energy: -150.085 Base-Backbone interact. energy: -0.611 local terms energy: -129.411998 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.950 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -473.247206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.247206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.599951 (E_RNA) where: Base-Base interactions energy: -349.923 where: short stacking energy: -128.758 Base-Backbone interact. energy: 0.937 local terms energy: -129.613582 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 5.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -615.953781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.953781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.341143 (E_RNA) where: Base-Base interactions energy: -437.296 where: short stacking energy: -169.997 Base-Backbone interact. energy: -0.001 local terms energy: -179.044322 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -601.332136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.332136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.629640 (E_RNA) where: Base-Base interactions energy: -437.065 where: short stacking energy: -173.304 Base-Backbone interact. energy: -0.870 local terms energy: -164.805259 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -52.289 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -598.831916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.831916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.410618 (E_RNA) where: Base-Base interactions energy: -443.314 where: short stacking energy: -168.231 Base-Backbone interact. energy: -0.172 local terms energy: -156.282988 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -594.191297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.191297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.357706 (E_RNA) where: Base-Base interactions energy: -442.683 where: short stacking energy: -173.342 Base-Backbone interact. energy: -0.581 local terms energy: -151.094466 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -49.755 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: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -564.400384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.400384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.572850 (E_RNA) where: Base-Base interactions energy: -427.614 where: short stacking energy: -162.116 Base-Backbone interact. energy: -0.003 local terms energy: -136.955883 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -544.008653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.008653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.054190 (E_RNA) where: Base-Base interactions energy: -401.374 where: short stacking energy: -152.917 Base-Backbone interact. energy: 0.764 local terms energy: -147.445056 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -538.010740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.010740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.584275 (E_RNA) where: Base-Base interactions energy: -410.095 where: short stacking energy: -154.387 Base-Backbone interact. energy: 2.350 local terms energy: -130.839267 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -42.729 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: 207 Temperature: 1.250000 Total energy: -514.258263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.258263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.882641 (E_RNA) where: Base-Base interactions energy: -402.491 where: short stacking energy: -148.295 Base-Backbone interact. energy: -0.319 local terms energy: -112.072145 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -523.739469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.739469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.521770 (E_RNA) where: Base-Base interactions energy: -395.473 where: short stacking energy: -145.011 Base-Backbone interact. energy: -0.746 local terms energy: -131.683709 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -494.404338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.404338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.112578 (E_RNA) where: Base-Base interactions energy: -388.001 where: short stacking energy: -145.927 Base-Backbone interact. energy: 2.590 local terms energy: -109.701118 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -38.296 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: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -614.269313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.269313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.732776 (E_RNA) where: Base-Base interactions energy: -440.574 where: short stacking energy: -165.401 Base-Backbone interact. energy: -0.002 local terms energy: -174.221492 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -37.233 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -605.352862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.352862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.864433 (E_RNA) where: Base-Base interactions energy: -442.727 where: short stacking energy: -173.176 Base-Backbone interact. energy: -0.002 local terms energy: -163.135822 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -48.659 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: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -615.184997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.184997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.316851 (E_RNA) where: Base-Base interactions energy: -450.760 where: short stacking energy: -175.642 Base-Backbone interact. energy: -0.003 local terms energy: -164.554475 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -593.251308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.251308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.525056 (E_RNA) where: Base-Base interactions energy: -432.702 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.007 local terms energy: -162.301135 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -574.808076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.808076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.161457 (E_RNA) where: Base-Base interactions energy: -432.613 where: short stacking energy: -165.504 Base-Backbone interact. energy: -0.122 local terms energy: -142.426619 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -45.343 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: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -511.043173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.043173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.349525 (E_RNA) where: Base-Base interactions energy: -391.990 where: short stacking energy: -144.902 Base-Backbone interact. energy: -0.657 local terms energy: -123.162566 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -531.799471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.799471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.822195 (E_RNA) where: Base-Base interactions energy: -402.419 where: short stacking energy: -150.669 Base-Backbone interact. energy: 0.791 local terms energy: -131.194543 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -525.475117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.475117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.963566 (E_RNA) where: Base-Base interactions energy: -388.960 where: short stacking energy: -143.274 Base-Backbone interact. energy: 0.541 local terms energy: -137.545265 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -39.236 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: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -508.293491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.293491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.321262 (E_RNA) where: Base-Base interactions energy: -378.992 where: short stacking energy: -139.006 Base-Backbone interact. energy: 1.708 local terms energy: -133.037029 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -511.631148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.631148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.847272 (E_RNA) where: Base-Base interactions energy: -378.021 where: short stacking energy: -142.212 Base-Backbone interact. energy: 0.679 local terms energy: -137.506050 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -619.914945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.914945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.183798 (E_RNA) where: Base-Base interactions energy: -449.644 where: short stacking energy: -174.633 Base-Backbone interact. energy: -0.156 local terms energy: -170.840060 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -613.437337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.437337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.524137 (E_RNA) where: Base-Base interactions energy: -455.746 where: short stacking energy: -174.858 Base-Backbone interact. energy: -0.000 local terms energy: -157.777778 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -600.325395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.325395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.366461 (E_RNA) where: Base-Base interactions energy: -441.157 where: short stacking energy: -171.659 Base-Backbone interact. energy: -0.212 local terms energy: -158.998075 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -595.093163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.093163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.312103 (E_RNA) where: Base-Base interactions energy: -438.126 where: short stacking energy: -171.384 Base-Backbone interact. energy: -0.081 local terms energy: -157.105039 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -49.478 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: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -580.416377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.416377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.007102 (E_RNA) where: Base-Base interactions energy: -426.176 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.006 local terms energy: -154.825632 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -49.181 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: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -538.577596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.577596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.091369 (E_RNA) where: Base-Base interactions energy: -405.984 where: short stacking energy: -152.314 Base-Backbone interact. energy: 3.216 local terms energy: -136.323513 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -523.323187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.323187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.063980 (E_RNA) where: Base-Base interactions energy: -398.343 where: short stacking energy: -143.433 Base-Backbone interact. energy: 2.134 local terms energy: -127.855816 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -521.662527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.662527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.391519 (E_RNA) where: Base-Base interactions energy: -397.599 where: short stacking energy: -144.936 Base-Backbone interact. energy: 1.098 local terms energy: -125.890731 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -511.809562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.809562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.892099 (E_RNA) where: Base-Base interactions energy: -386.904 where: short stacking energy: -144.210 Base-Backbone interact. energy: -0.038 local terms energy: -125.949478 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -506.054271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.054271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.453526 (E_RNA) where: Base-Base interactions energy: -384.131 where: short stacking energy: -142.113 Base-Backbone interact. energy: -0.637 local terms energy: -121.685732 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -39.562 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: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -617.052004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.052004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.345426 (E_RNA) where: Base-Base interactions energy: -451.155 where: short stacking energy: -177.317 Base-Backbone interact. energy: -0.005 local terms energy: -166.186031 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -606.408758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.408758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.980255 (E_RNA) where: Base-Base interactions energy: -446.355 where: short stacking energy: -172.268 Base-Backbone interact. energy: -0.366 local terms energy: -160.258599 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -599.720128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.720128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.112863 (E_RNA) where: Base-Base interactions energy: -444.266 where: short stacking energy: -175.596 Base-Backbone interact. energy: -0.003 local terms energy: -155.843376 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -601.770205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.770205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.112932 (E_RNA) where: Base-Base interactions energy: -440.492 where: short stacking energy: -168.912 Base-Backbone interact. energy: -0.000 local terms energy: -161.621149 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -49.934 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: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -585.371697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.371697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.647688 (E_RNA) where: Base-Base interactions energy: -441.570 where: short stacking energy: -172.167 Base-Backbone interact. energy: -0.084 local terms energy: -143.994021 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -542.079767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.079767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.343503 (E_RNA) where: Base-Base interactions energy: -394.130 where: short stacking energy: -145.697 Base-Backbone interact. energy: 1.390 local terms energy: -149.603969 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -42.605 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: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -523.307116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.307116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.269992 (E_RNA) where: Base-Base interactions energy: -390.098 where: short stacking energy: -142.692 Base-Backbone interact. energy: -0.764 local terms energy: -135.407871 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 2.963 (S_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: 210 Temperature: 1.250000 Total energy: -522.567208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.567208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.932309 (E_RNA) where: Base-Base interactions energy: -399.239 where: short stacking energy: -143.885 Base-Backbone interact. energy: 3.111 local terms energy: -126.803452 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -9.380 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -516.023327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.023327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.974925 (E_RNA) where: Base-Base interactions energy: -395.283 where: short stacking energy: -145.860 Base-Backbone interact. energy: 2.945 local terms energy: -127.334505 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -499.215709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.215709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.631829 (E_RNA) where: Base-Base interactions energy: -371.773 where: short stacking energy: -132.268 Base-Backbone interact. energy: -0.289 local terms energy: -128.570151 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -619.800030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.800030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.972591 (E_RNA) where: Base-Base interactions energy: -451.038 where: short stacking energy: -169.272 Base-Backbone interact. energy: -0.000 local terms energy: -168.934061 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -608.903796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.903796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.329404 (E_RNA) where: Base-Base interactions energy: -449.837 where: short stacking energy: -174.646 Base-Backbone interact. energy: -0.003 local terms energy: -162.071048 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.581 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -611.184844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.184844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.396428 (E_RNA) where: Base-Base interactions energy: -447.604 where: short stacking energy: -172.936 Base-Backbone interact. energy: -0.043 local terms energy: -163.749378 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -49.755 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: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -591.540381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.540381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.093437 (E_RNA) where: Base-Base interactions energy: -434.552 where: short stacking energy: -168.869 Base-Backbone interact. energy: -0.416 local terms energy: -157.125147 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -595.050848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.050848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.686614 (E_RNA) where: Base-Base interactions energy: -434.974 where: short stacking energy: -165.106 Base-Backbone interact. energy: -0.435 local terms energy: -160.277688 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -536.186435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.186435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.718271 (E_RNA) where: Base-Base interactions energy: -406.132 where: short stacking energy: -156.442 Base-Backbone interact. energy: -0.424 local terms energy: -135.161995 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -41.561 Dist. restrs. and SS energy: 5.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -529.989798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.989798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.718749 (E_RNA) where: Base-Base interactions energy: -400.552 where: short stacking energy: -149.888 Base-Backbone interact. energy: -0.634 local terms energy: -129.532928 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -41.003 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: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -534.552632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.552632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.827088 (E_RNA) where: Base-Base interactions energy: -399.084 where: short stacking energy: -148.664 Base-Backbone interact. energy: -0.969 local terms energy: -134.773982 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -508.148132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.148132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.236210 (E_RNA) where: Base-Base interactions energy: -382.706 where: short stacking energy: -140.422 Base-Backbone interact. energy: -1.061 local terms energy: -125.469412 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -491.750381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.750381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.599065 (E_RNA) where: Base-Base interactions energy: -367.634 where: short stacking energy: -139.641 Base-Backbone interact. energy: -0.872 local terms energy: -129.093371 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 5.849 (S_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: 212 Temperature: 0.900000 Total energy: -626.234357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.234357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.263958 (E_RNA) where: Base-Base interactions energy: -461.147 where: short stacking energy: -178.924 Base-Backbone interact. energy: -0.338 local terms energy: -164.779006 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -51.518 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: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -600.313097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.313097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.712178 (E_RNA) where: Base-Base interactions energy: -441.794 where: short stacking energy: -170.671 Base-Backbone interact. energy: -0.001 local terms energy: -159.154805 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -601.556769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.556769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.839635 (E_RNA) where: Base-Base interactions energy: -432.828 where: short stacking energy: -169.479 Base-Backbone interact. energy: -0.009 local terms energy: -169.002229 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -50.939 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: 212 Temperature: 1.050000 Total energy: -591.163828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.163828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.334893 (E_RNA) where: Base-Base interactions energy: -432.893 where: short stacking energy: -167.014 Base-Backbone interact. energy: -0.290 local terms energy: -158.293242 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -589.074386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.074386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.287863 (E_RNA) where: Base-Base interactions energy: -441.985 where: short stacking energy: -170.405 Base-Backbone interact. energy: -0.041 local terms energy: -147.801097 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.213 (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: 9 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -529.493981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.493981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.469008 (E_RNA) where: Base-Base interactions energy: -382.338 where: short stacking energy: -145.716 Base-Backbone interact. energy: -0.064 local terms energy: -148.067247 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -525.801844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.801844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.107930 (E_RNA) where: Base-Base interactions energy: -399.170 where: short stacking energy: -149.543 Base-Backbone interact. energy: -0.854 local terms energy: -129.084334 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 3.306 (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: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -514.917900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.917900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.555702 (E_RNA) where: Base-Base interactions energy: -382.611 where: short stacking energy: -145.110 Base-Backbone interact. energy: -0.275 local terms energy: -132.669676 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -488.024782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.024782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.117274 (E_RNA) where: Base-Base interactions energy: -365.797 where: short stacking energy: -143.762 Base-Backbone interact. energy: -0.440 local terms energy: -125.881013 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -40.860 Dist. restrs. and SS energy: 4.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -474.596749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.596749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.363392 (E_RNA) where: Base-Base interactions energy: -356.843 where: short stacking energy: -138.797 Base-Backbone interact. energy: -0.709 local terms energy: -122.811426 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 5.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -610.714551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.714551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.135212 (E_RNA) where: Base-Base interactions energy: -448.355 where: short stacking energy: -174.381 Base-Backbone interact. energy: -0.000 local terms energy: -162.779628 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -48.891 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: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -602.869595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.869595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.474559 (E_RNA) where: Base-Base interactions energy: -444.027 where: short stacking energy: -169.643 Base-Backbone interact. energy: -0.002 local terms energy: -159.445086 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -49.301 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: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -612.145337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.145337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.855256 (E_RNA) where: Base-Base interactions energy: -450.410 where: short stacking energy: -175.471 Base-Backbone interact. energy: -0.012 local terms energy: -162.433969 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -50.532 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: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -591.220702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.220702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.406887 (E_RNA) where: Base-Base interactions energy: -445.418 where: short stacking energy: -170.992 Base-Backbone interact. energy: -0.002 local terms energy: -145.987162 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -47.385 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: 213 Temperature: 1.100000 Total energy: -586.749849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.749849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.191230 (E_RNA) where: Base-Base interactions energy: -435.813 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.001 local terms energy: -151.377311 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -534.653023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.653023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.200696 (E_RNA) where: Base-Base interactions energy: -410.016 where: short stacking energy: -147.384 Base-Backbone interact. energy: -0.211 local terms energy: -124.973129 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -36.284 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: 213 Temperature: 1.200000 Total energy: -501.783892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.783892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.770487 (E_RNA) where: Base-Base interactions energy: -371.931 where: short stacking energy: -132.051 Base-Backbone interact. energy: 0.450 local terms energy: -132.289837 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: 1.987 (S_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: -503.708593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.708593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.093619 (E_RNA) where: Base-Base interactions energy: -377.384 where: short stacking energy: -140.546 Base-Backbone interact. energy: -0.021 local terms energy: -127.689293 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 1.385 (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: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -521.069082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.069082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.358979 (E_RNA) where: Base-Base interactions energy: -389.819 where: short stacking energy: -137.660 Base-Backbone interact. energy: 1.974 local terms energy: -133.514283 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -39.042 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: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -452.792403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.792403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.645554 (E_RNA) where: Base-Base interactions energy: -335.037 where: short stacking energy: -132.801 Base-Backbone interact. energy: -1.093 local terms energy: -121.515942 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: 4.853 (S_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: 214 Temperature: 0.900000 Total energy: -619.438801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.438801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.635599 (E_RNA) where: Base-Base interactions energy: -452.134 where: short stacking energy: -173.517 Base-Backbone interact. energy: -0.002 local terms energy: -167.604291 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -606.184725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.184725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.345751 (E_RNA) where: Base-Base interactions energy: -441.333 where: short stacking energy: -165.805 Base-Backbone interact. energy: -0.001 local terms energy: -165.163508 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -603.924270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.924270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.265165 (E_RNA) where: Base-Base interactions energy: -445.986 where: short stacking energy: -173.249 Base-Backbone interact. energy: -0.313 local terms energy: -157.965544 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -49.632 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: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -597.121332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.121332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.354479 (E_RNA) where: Base-Base interactions energy: -435.830 where: short stacking energy: -163.617 Base-Backbone interact. energy: -0.001 local terms energy: -161.523856 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -48.425 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: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -590.781119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.781119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.214695 (E_RNA) where: Base-Base interactions energy: -434.776 where: short stacking energy: -164.366 Base-Backbone interact. energy: -0.008 local terms energy: -156.430432 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -49.126 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: 214 Temperature: 1.150000 Total energy: -518.729854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.729854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.117550 (E_RNA) where: Base-Base interactions energy: -392.672 where: short stacking energy: -141.475 Base-Backbone interact. energy: -0.828 local terms energy: -125.616935 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -37.967 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: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -521.086664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.086664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.777797 (E_RNA) where: Base-Base interactions energy: -386.024 where: short stacking energy: -142.453 Base-Backbone interact. energy: -0.094 local terms energy: -136.660039 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -505.180281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.180281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.007734 (E_RNA) where: Base-Base interactions energy: -381.874 where: short stacking energy: -136.917 Base-Backbone interact. energy: 0.203 local terms energy: -126.336756 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -514.981201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.981201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.936935 (E_RNA) where: Base-Base interactions energy: -383.403 where: short stacking energy: -146.348 Base-Backbone interact. energy: 1.122 local terms energy: -133.656245 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -456.618122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.618122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.035112 (E_RNA) where: Base-Base interactions energy: -347.765 where: short stacking energy: -120.398 Base-Backbone interact. energy: -0.174 local terms energy: -113.096502 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -618.634096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.634096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.762344 (E_RNA) where: Base-Base interactions energy: -458.971 where: short stacking energy: -174.200 Base-Backbone interact. energy: -0.004 local terms energy: -159.788021 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -606.572296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.572296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.980201 (E_RNA) where: Base-Base interactions energy: -445.189 where: short stacking energy: -173.358 Base-Backbone interact. energy: -0.000 local terms energy: -161.791507 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -594.100490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.100490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.666046 (E_RNA) where: Base-Base interactions energy: -438.822 where: short stacking energy: -164.852 Base-Backbone interact. energy: -0.000 local terms energy: -156.155168 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -595.733186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.733186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.847868 (E_RNA) where: Base-Base interactions energy: -443.180 where: short stacking energy: -169.198 Base-Backbone interact. energy: -0.011 local terms energy: -153.498820 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -594.415205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.415205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.540798 (E_RNA) where: Base-Base interactions energy: -444.077 where: short stacking energy: -169.301 Base-Backbone interact. energy: -0.000 local terms energy: -150.698802 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -538.400241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.400241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.101438 (E_RNA) where: Base-Base interactions energy: -389.024 where: short stacking energy: -147.459 Base-Backbone interact. energy: -1.590 local terms energy: -148.966150 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -41.479 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -504.556255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.556255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.461536 (E_RNA) where: Base-Base interactions energy: -364.573 where: short stacking energy: -136.925 Base-Backbone interact. energy: -1.310 local terms energy: -144.578605 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 5.905 (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: 215 Temperature: 1.250000 Total energy: -515.947284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.947284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.808475 (E_RNA) where: Base-Base interactions energy: -380.486 where: short stacking energy: -139.686 Base-Backbone interact. energy: -0.559 local terms energy: -135.763688 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -40.070 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: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -498.654505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.654505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.859394 (E_RNA) where: Base-Base interactions energy: -357.853 where: short stacking energy: -132.266 Base-Backbone interact. energy: -0.528 local terms energy: -142.478416 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -458.960243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.960243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.048077 (E_RNA) where: Base-Base interactions energy: -335.026 where: short stacking energy: -130.761 Base-Backbone interact. energy: -0.486 local terms energy: -130.536578 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -618.303841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.303841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.337679 (E_RNA) where: Base-Base interactions energy: -458.757 where: short stacking energy: -176.594 Base-Backbone interact. energy: -0.007 local terms energy: -159.574032 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -611.131601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.131601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.332324 (E_RNA) where: Base-Base interactions energy: -449.635 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.002 local terms energy: -161.695592 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -598.468680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.468680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.492278 (E_RNA) where: Base-Base interactions energy: -434.227 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.005 local terms energy: -164.261027 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -584.602249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.602249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.744544 (E_RNA) where: Base-Base interactions energy: -429.287 where: short stacking energy: -166.736 Base-Backbone interact. energy: -0.123 local terms energy: -155.335027 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -600.173323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.173323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.643297 (E_RNA) where: Base-Base interactions energy: -434.340 where: short stacking energy: -168.601 Base-Backbone interact. energy: -0.412 local terms energy: -166.206546 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -52.710 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -525.609857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.609857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.227372 (E_RNA) where: Base-Base interactions energy: -387.136 where: short stacking energy: -145.909 Base-Backbone interact. energy: -1.242 local terms energy: -138.849443 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -540.809017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.809017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.982809 (E_RNA) where: Base-Base interactions energy: -411.053 where: short stacking energy: -155.558 Base-Backbone interact. energy: -0.290 local terms energy: -129.639199 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -41.913 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: 216 Temperature: 1.250000 Total energy: -505.815915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.815915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.727180 (E_RNA) where: Base-Base interactions energy: -379.814 where: short stacking energy: -130.535 Base-Backbone interact. energy: -0.190 local terms energy: -130.723158 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -505.563166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.563166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.414542 (E_RNA) where: Base-Base interactions energy: -373.013 where: short stacking energy: -135.373 Base-Backbone interact. energy: 2.650 local terms energy: -140.051921 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 4.851 (S_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: 216 Temperature: 1.350000 Total energy: -470.515650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.515650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.538299 (E_RNA) where: Base-Base interactions energy: -344.025 where: short stacking energy: -142.010 Base-Backbone interact. energy: -0.911 local terms energy: -137.602091 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: 12.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -622.343396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.343396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.488515 (E_RNA) where: Base-Base interactions energy: -455.625 where: short stacking energy: -173.282 Base-Backbone interact. energy: -0.240 local terms energy: -166.778478 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -598.304999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.304999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.765631 (E_RNA) where: Base-Base interactions energy: -447.463 where: short stacking energy: -168.969 Base-Backbone interact. energy: -0.001 local terms energy: -151.301776 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -49.086 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: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -599.242813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.242813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.304644 (E_RNA) where: Base-Base interactions energy: -437.091 where: short stacking energy: -168.650 Base-Backbone interact. energy: -0.002 local terms energy: -163.538353 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -601.928240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.928240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.153921 (E_RNA) where: Base-Base interactions energy: -442.515 where: short stacking energy: -168.344 Base-Backbone interact. energy: -0.043 local terms energy: -159.596560 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -578.331796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.331796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.628801 (E_RNA) where: Base-Base interactions energy: -430.344 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.003 local terms energy: -148.523935 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -544.210084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.210084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.725264 (E_RNA) where: Base-Base interactions energy: -408.930 where: short stacking energy: -151.818 Base-Backbone interact. energy: 4.968 local terms energy: -140.763170 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -38.879 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: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -519.123481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.123481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.380422 (E_RNA) where: Base-Base interactions energy: -400.076 where: short stacking energy: -154.220 Base-Backbone interact. energy: 1.331 local terms energy: -120.635016 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -515.636540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.636540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.919080 (E_RNA) where: Base-Base interactions energy: -386.748 where: short stacking energy: -142.441 Base-Backbone interact. energy: 4.230 local terms energy: -134.400970 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -41.192 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -488.064747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.064747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.757703 (E_RNA) where: Base-Base interactions energy: -371.151 where: short stacking energy: -131.419 Base-Backbone interact. energy: 0.271 local terms energy: -118.877226 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -458.611216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.611216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.620858 (E_RNA) where: Base-Base interactions energy: -345.158 where: short stacking energy: -131.084 Base-Backbone interact. energy: -1.111 local terms energy: -118.351600 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 6.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -619.959760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.959760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.173718 (E_RNA) where: Base-Base interactions energy: -455.855 where: short stacking energy: -172.407 Base-Backbone interact. energy: -0.041 local terms energy: -164.495908 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -52.735 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -604.903575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.903575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.116161 (E_RNA) where: Base-Base interactions energy: -448.468 where: short stacking energy: -172.679 Base-Backbone interact. energy: -0.167 local terms energy: -156.481289 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -49.246 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: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -596.224504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.224504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.771071 (E_RNA) where: Base-Base interactions energy: -438.507 where: short stacking energy: -166.969 Base-Backbone interact. energy: -0.002 local terms energy: -158.262072 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -595.461067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.461067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.638007 (E_RNA) where: Base-Base interactions energy: -446.923 where: short stacking energy: -172.905 Base-Backbone interact. energy: -0.001 local terms energy: -148.714408 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -582.747867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.747867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.767961 (E_RNA) where: Base-Base interactions energy: -425.221 where: short stacking energy: -165.870 Base-Backbone interact. energy: -0.444 local terms energy: -158.102741 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -46.340 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: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -548.777230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.777230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.300121 (E_RNA) where: Base-Base interactions energy: -409.800 where: short stacking energy: -153.911 Base-Backbone interact. energy: -0.026 local terms energy: -139.473307 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -38.184 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: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -526.526098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.526098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.233376 (E_RNA) where: Base-Base interactions energy: -389.178 where: short stacking energy: -139.162 Base-Backbone interact. energy: 1.095 local terms energy: -139.150781 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -42.609 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -510.000164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.000164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.641370 (E_RNA) where: Base-Base interactions energy: -392.121 where: short stacking energy: -146.180 Base-Backbone interact. energy: -0.709 local terms energy: -123.811693 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 6.641 (S_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: 218 Temperature: 1.300000 Total energy: -483.238679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.238679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.899852 (E_RNA) where: Base-Base interactions energy: -357.710 where: short stacking energy: -130.800 Base-Backbone interact. energy: -0.186 local terms energy: -126.003737 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -37.226 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: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -473.340058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.340058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.358602 (E_RNA) where: Base-Base interactions energy: -366.970 where: short stacking energy: -142.836 Base-Backbone interact. energy: -0.090 local terms energy: -111.298628 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -616.575820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.575820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.831408 (E_RNA) where: Base-Base interactions energy: -452.447 where: short stacking energy: -175.226 Base-Backbone interact. energy: -0.000 local terms energy: -164.384249 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -47.410 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: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -607.729995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.729995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.098990 (E_RNA) where: Base-Base interactions energy: -441.741 where: short stacking energy: -172.543 Base-Backbone interact. energy: -0.003 local terms energy: -166.355161 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -51.562 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: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -603.958396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.958396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.075937 (E_RNA) where: Base-Base interactions energy: -446.496 where: short stacking energy: -173.716 Base-Backbone interact. energy: -0.129 local terms energy: -157.451514 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -585.839174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.839174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.339770 (E_RNA) where: Base-Base interactions energy: -434.372 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.047 local terms energy: -151.921332 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -49.219 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: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -593.672003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.672003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.065592 (E_RNA) where: Base-Base interactions energy: -438.324 where: short stacking energy: -170.087 Base-Backbone interact. energy: -0.217 local terms energy: -155.524922 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -541.303183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.303183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.589779 (E_RNA) where: Base-Base interactions energy: -401.086 where: short stacking energy: -149.809 Base-Backbone interact. energy: 0.049 local terms energy: -140.552674 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -39.353 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: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -519.419999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.419999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.981327 (E_RNA) where: Base-Base interactions energy: -385.451 where: short stacking energy: -143.576 Base-Backbone interact. energy: 1.704 local terms energy: -137.234204 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -41.549 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: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -500.128757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.128757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.091034 (E_RNA) where: Base-Base interactions energy: -375.157 where: short stacking energy: -137.617 Base-Backbone interact. energy: 0.986 local terms energy: -127.919628 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -498.974717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.974717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.975375 (E_RNA) where: Base-Base interactions energy: -380.347 where: short stacking energy: -143.195 Base-Backbone interact. energy: 1.015 local terms energy: -122.643920 where: bonds (distance) C4'-P energy: -7.789 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -479.102647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.102647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.685195 (E_RNA) where: Base-Base interactions energy: -360.938 where: short stacking energy: -131.723 Base-Backbone interact. energy: -0.150 local terms energy: -124.597226 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 6.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -613.281941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.281941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.579587 (E_RNA) where: Base-Base interactions energy: -447.963 where: short stacking energy: -172.745 Base-Backbone interact. energy: -0.239 local terms energy: -165.378018 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -600.129751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.129751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.260136 (E_RNA) where: Base-Base interactions energy: -443.737 where: short stacking energy: -168.476 Base-Backbone interact. energy: -0.122 local terms energy: -156.400306 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -50.815 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: 220 Temperature: 1.000000 Total energy: -604.195355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.195355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.238091 (E_RNA) where: Base-Base interactions energy: -442.323 where: short stacking energy: -169.674 Base-Backbone interact. energy: -0.001 local terms energy: -161.913870 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -51.825 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: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -597.268927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.268927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.479554 (E_RNA) where: Base-Base interactions energy: -437.545 where: short stacking energy: -168.047 Base-Backbone interact. energy: -0.042 local terms energy: -159.892532 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -582.265222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.265222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.689576 (E_RNA) where: Base-Base interactions energy: -424.395 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.280 local terms energy: -158.013920 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -47.593 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: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -547.281325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.281325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.543849 (E_RNA) where: Base-Base interactions energy: -403.456 where: short stacking energy: -158.340 Base-Backbone interact. energy: 2.213 local terms energy: -146.300775 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -510.004292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.004292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.589759 (E_RNA) where: Base-Base interactions energy: -380.979 where: short stacking energy: -140.299 Base-Backbone interact. energy: 0.018 local terms energy: -130.628742 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 1.585 (S_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: 220 Temperature: 1.250000 Total energy: -524.125973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.125973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.587234 (E_RNA) where: Base-Base interactions energy: -397.999 where: short stacking energy: -150.478 Base-Backbone interact. energy: 2.084 local terms energy: -130.671629 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: 2.461 (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: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -501.865710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.865710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.978524 (E_RNA) where: Base-Base interactions energy: -380.016 where: short stacking energy: -140.799 Base-Backbone interact. energy: -0.365 local terms energy: -123.598433 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -470.498858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.498858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.542280 (E_RNA) where: Base-Base interactions energy: -364.310 where: short stacking energy: -127.820 Base-Backbone interact. energy: 1.685 local terms energy: -108.916540 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -607.742980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.742980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.156395 (E_RNA) where: Base-Base interactions energy: -448.326 where: short stacking energy: -174.463 Base-Backbone interact. energy: -0.001 local terms energy: -159.828733 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -610.592073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.592073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.891227 (E_RNA) where: Base-Base interactions energy: -449.174 where: short stacking energy: -174.446 Base-Backbone interact. energy: -0.001 local terms energy: -161.716460 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -49.788 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: 221 Temperature: 1.000000 Total energy: -597.069245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.069245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.663680 (E_RNA) where: Base-Base interactions energy: -438.859 where: short stacking energy: -166.819 Base-Backbone interact. energy: -0.000 local terms energy: -158.804614 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -589.599437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.599437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.773579 (E_RNA) where: Base-Base interactions energy: -439.175 where: short stacking energy: -169.696 Base-Backbone interact. energy: -0.050 local terms energy: -150.549297 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -581.620831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.620831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.864504 (E_RNA) where: Base-Base interactions energy: -428.292 where: short stacking energy: -165.989 Base-Backbone interact. energy: 0.835 local terms energy: -154.406837 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -49.212 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: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -536.170389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.170389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.742293 (E_RNA) where: Base-Base interactions energy: -400.687 where: short stacking energy: -153.610 Base-Backbone interact. energy: 2.441 local terms energy: -138.496392 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -506.534310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.534310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.444893 (E_RNA) where: Base-Base interactions energy: -383.520 where: short stacking energy: -139.974 Base-Backbone interact. energy: 1.968 local terms energy: -126.892971 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -518.862824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.862824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.549931 (E_RNA) where: Base-Base interactions energy: -390.090 where: short stacking energy: -140.063 Base-Backbone interact. energy: -0.207 local terms energy: -136.253029 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -36.896 Dist. restrs. and SS energy: 7.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -498.933915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.933915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.375254 (E_RNA) where: Base-Base interactions energy: -378.699 where: short stacking energy: -149.141 Base-Backbone interact. energy: -0.054 local terms energy: -122.621679 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 2.441 (S_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: 221 Temperature: 1.350000 Total energy: -487.138900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.138900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.114070 (E_RNA) where: Base-Base interactions energy: -366.316 where: short stacking energy: -129.339 Base-Backbone interact. energy: -0.081 local terms energy: -121.717959 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -609.688467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.688467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.250496 (E_RNA) where: Base-Base interactions energy: -442.718 where: short stacking energy: -173.567 Base-Backbone interact. energy: -0.123 local terms energy: -167.410114 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -49.360 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: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -604.097638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.097638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.452256 (E_RNA) where: Base-Base interactions energy: -443.468 where: short stacking energy: -173.724 Base-Backbone interact. energy: -0.002 local terms energy: -160.981909 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -593.248774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.248774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.410811 (E_RNA) where: Base-Base interactions energy: -440.989 where: short stacking energy: -164.324 Base-Backbone interact. energy: -0.001 local terms energy: -152.421286 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -593.006612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.006612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.288422 (E_RNA) where: Base-Base interactions energy: -429.820 where: short stacking energy: -169.432 Base-Backbone interact. energy: -0.639 local terms energy: -162.829983 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -48.606 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: 222 Temperature: 1.100000 Total energy: -585.642745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.642745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.100307 (E_RNA) where: Base-Base interactions energy: -437.190 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.960 local terms energy: -147.950377 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -537.171316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.171316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.394975 (E_RNA) where: Base-Base interactions energy: -396.361 where: short stacking energy: -150.090 Base-Backbone interact. energy: 1.338 local terms energy: -142.372144 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -512.019197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.019197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.823688 (E_RNA) where: Base-Base interactions energy: -380.601 where: short stacking energy: -141.546 Base-Backbone interact. energy: -1.363 local terms energy: -130.859560 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 0.804 (S_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: 222 Temperature: 1.250000 Total energy: -517.936801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.936801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.064205 (E_RNA) where: Base-Base interactions energy: -399.098 where: short stacking energy: -152.674 Base-Backbone interact. energy: 0.881 local terms energy: -120.911335 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -485.871697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.871697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.255711 (E_RNA) where: Base-Base interactions energy: -366.726 where: short stacking energy: -136.462 Base-Backbone interact. energy: -0.286 local terms energy: -120.244231 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 1.384 (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: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -501.273184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.273184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.297487 (E_RNA) where: Base-Base interactions energy: -381.261 where: short stacking energy: -140.532 Base-Backbone interact. energy: -0.117 local terms energy: -121.919843 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -613.841070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.841070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.998202 (E_RNA) where: Base-Base interactions energy: -450.352 where: short stacking energy: -168.288 Base-Backbone interact. energy: -0.124 local terms energy: -163.523021 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -606.127574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.127574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.308322 (E_RNA) where: Base-Base interactions energy: -450.422 where: short stacking energy: -174.069 Base-Backbone interact. energy: -0.002 local terms energy: -155.883575 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -49.810 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: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -601.516347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.516347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.732968 (E_RNA) where: Base-Base interactions energy: -445.735 where: short stacking energy: -173.077 Base-Backbone interact. energy: -0.000 local terms energy: -157.993154 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -597.182972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.182972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.632093 (E_RNA) where: Base-Base interactions energy: -436.166 where: short stacking energy: -167.555 Base-Backbone interact. energy: -0.001 local terms energy: -161.901035 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -591.966452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.966452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.606579 (E_RNA) where: Base-Base interactions energy: -431.978 where: short stacking energy: -166.719 Base-Backbone interact. energy: -0.488 local terms energy: -160.139628 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -550.478688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.478688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.113985 (E_RNA) where: Base-Base interactions energy: -409.845 where: short stacking energy: -153.977 Base-Backbone interact. energy: 0.831 local terms energy: -142.100086 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -533.826266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.826266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.412298 (E_RNA) where: Base-Base interactions energy: -398.826 where: short stacking energy: -148.473 Base-Backbone interact. energy: -0.266 local terms energy: -135.319852 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -488.547600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.547600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.106384 (E_RNA) where: Base-Base interactions energy: -368.251 where: short stacking energy: -133.368 Base-Backbone interact. energy: 0.847 local terms energy: -122.702633 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -501.620816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.620816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.807496 (E_RNA) where: Base-Base interactions energy: -382.379 where: short stacking energy: -140.327 Base-Backbone interact. energy: 0.013 local terms energy: -120.441685 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -33.650 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -500.619470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.619470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.865143 (E_RNA) where: Base-Base interactions energy: -374.275 where: short stacking energy: -137.123 Base-Backbone interact. energy: 0.442 local terms energy: -132.885313 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -620.856740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.856740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.942623 (E_RNA) where: Base-Base interactions energy: -449.061 where: short stacking energy: -171.832 Base-Backbone interact. energy: -0.042 local terms energy: -171.839326 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -603.031100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.031100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.380271 (E_RNA) where: Base-Base interactions energy: -449.558 where: short stacking energy: -177.306 Base-Backbone interact. energy: -0.000 local terms energy: -153.821980 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -605.611787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.611787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.947569 (E_RNA) where: Base-Base interactions energy: -449.301 where: short stacking energy: -169.152 Base-Backbone interact. energy: -0.000 local terms energy: -156.646069 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -48.868 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: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -595.982262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.982262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.224911 (E_RNA) where: Base-Base interactions energy: -437.071 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.125 local terms energy: -159.028323 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -52.003 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: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -593.278611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.278611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.501365 (E_RNA) where: Base-Base interactions energy: -440.984 where: short stacking energy: -168.127 Base-Backbone interact. energy: -0.011 local terms energy: -152.506400 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -48.677 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: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -539.561151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.561151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.939008 (E_RNA) where: Base-Base interactions energy: -407.078 where: short stacking energy: -145.422 Base-Backbone interact. energy: 0.038 local terms energy: -132.899525 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -495.088766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.088766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.562321 (E_RNA) where: Base-Base interactions energy: -369.304 where: short stacking energy: -138.818 Base-Backbone interact. energy: -0.022 local terms energy: -127.235938 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -43.211 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: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -522.216859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.216859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.417346 (E_RNA) where: Base-Base interactions energy: -388.658 where: short stacking energy: -147.118 Base-Backbone interact. energy: -0.582 local terms energy: -134.177478 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -504.249156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.249156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.115104 (E_RNA) where: Base-Base interactions energy: -379.383 where: short stacking energy: -141.989 Base-Backbone interact. energy: 0.806 local terms energy: -127.886643 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -498.097352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.097352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.336887 (E_RNA) where: Base-Base interactions energy: -378.238 where: short stacking energy: -139.290 Base-Backbone interact. energy: 0.595 local terms energy: -123.693898 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 3.240 (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: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -617.827254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.827254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.957545 (E_RNA) where: Base-Base interactions energy: -449.635 where: short stacking energy: -171.216 Base-Backbone interact. energy: -0.000 local terms energy: -168.322682 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -51.657 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: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -602.272733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.272733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.520960 (E_RNA) where: Base-Base interactions energy: -440.897 where: short stacking energy: -172.094 Base-Backbone interact. energy: -0.035 local terms energy: -162.308190 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -590.016174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.016174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.196047 (E_RNA) where: Base-Base interactions energy: -436.560 where: short stacking energy: -168.074 Base-Backbone interact. energy: -0.157 local terms energy: -153.478387 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -51.221 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: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -596.926725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.926725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.074635 (E_RNA) where: Base-Base interactions energy: -443.045 where: short stacking energy: -172.796 Base-Backbone interact. energy: -0.168 local terms energy: -154.815570 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -578.769241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.769241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.590822 (E_RNA) where: Base-Base interactions energy: -430.937 where: short stacking energy: -160.729 Base-Backbone interact. energy: -0.002 local terms energy: -148.651377 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -540.869211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.869211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.230283 (E_RNA) where: Base-Base interactions energy: -400.002 where: short stacking energy: -144.661 Base-Backbone interact. energy: 0.283 local terms energy: -141.510526 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -499.563422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.563422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.505000 (E_RNA) where: Base-Base interactions energy: -364.050 where: short stacking energy: -132.025 Base-Backbone interact. energy: -0.079 local terms energy: -139.376416 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -515.851289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.851289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.820234 (E_RNA) where: Base-Base interactions energy: -388.458 where: short stacking energy: -140.960 Base-Backbone interact. energy: -0.089 local terms energy: -128.272594 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -37.195 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: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -498.739270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.739270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.602704 (E_RNA) where: Base-Base interactions energy: -370.502 where: short stacking energy: -142.188 Base-Backbone interact. energy: 0.460 local terms energy: -130.560847 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -497.355631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.355631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.800320 (E_RNA) where: Base-Base interactions energy: -377.526 where: short stacking energy: -137.544 Base-Backbone interact. energy: -0.517 local terms energy: -123.756833 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 4.445 (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: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -614.788331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.788331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.097844 (E_RNA) where: Base-Base interactions energy: -448.489 where: short stacking energy: -173.811 Base-Backbone interact. energy: -0.001 local terms energy: -167.143822 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -602.747623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.747623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.411889 (E_RNA) where: Base-Base interactions energy: -439.023 where: short stacking energy: -176.213 Base-Backbone interact. energy: -0.743 local terms energy: -163.645635 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -49.331 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: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -600.121244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.121244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.490786 (E_RNA) where: Base-Base interactions energy: -437.581 where: short stacking energy: -167.079 Base-Backbone interact. energy: -0.337 local terms energy: -162.572572 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -49.791 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: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -595.599599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.599599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.116033 (E_RNA) where: Base-Base interactions energy: -437.433 where: short stacking energy: -166.751 Base-Backbone interact. energy: -0.158 local terms energy: -158.811374 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -564.308118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.308118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.612787 (E_RNA) where: Base-Base interactions energy: -428.876 where: short stacking energy: -167.496 Base-Backbone interact. energy: -0.002 local terms energy: -135.734234 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -550.434396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.434396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.968038 (E_RNA) where: Base-Base interactions energy: -405.170 where: short stacking energy: -155.195 Base-Backbone interact. energy: 6.170 local terms energy: -152.104978 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -524.172886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.172886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.248940 (E_RNA) where: Base-Base interactions energy: -391.831 where: short stacking energy: -143.915 Base-Backbone interact. energy: 1.387 local terms energy: -134.804706 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -37.920 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: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -513.779788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.779788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.566325 (E_RNA) where: Base-Base interactions energy: -381.087 where: short stacking energy: -142.181 Base-Backbone interact. energy: -0.320 local terms energy: -133.159478 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -38.979 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: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -522.047878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.047878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.482667 (E_RNA) where: Base-Base interactions energy: -396.783 where: short stacking energy: -142.570 Base-Backbone interact. energy: 6.242 local terms energy: -131.941275 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -487.856012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.856012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.175338 (E_RNA) where: Base-Base interactions energy: -371.945 where: short stacking energy: -138.803 Base-Backbone interact. energy: 0.001 local terms energy: -122.231292 where: bonds (distance) C4'-P energy: -11.756 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 6.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -612.086046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.086046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.298745 (E_RNA) where: Base-Base interactions energy: -447.382 where: short stacking energy: -170.093 Base-Backbone interact. energy: -0.001 local terms energy: -165.629118 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -52.755 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -610.335104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.335104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.594063 (E_RNA) where: Base-Base interactions energy: -439.166 where: short stacking energy: -170.856 Base-Backbone interact. energy: -0.003 local terms energy: -171.425326 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -52.039 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: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -601.215343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.215343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.454608 (E_RNA) where: Base-Base interactions energy: -443.941 where: short stacking energy: -170.935 Base-Backbone interact. energy: -0.009 local terms energy: -157.504599 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -46.292 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: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -598.471458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.471458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.921805 (E_RNA) where: Base-Base interactions energy: -446.717 where: short stacking energy: -167.646 Base-Backbone interact. energy: -0.244 local terms energy: -152.445664 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -574.129686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.129686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.443293 (E_RNA) where: Base-Base interactions energy: -425.010 where: short stacking energy: -156.837 Base-Backbone interact. energy: -0.239 local terms energy: -150.358991 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -527.661856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.661856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.207937 (E_RNA) where: Base-Base interactions energy: -401.082 where: short stacking energy: -144.723 Base-Backbone interact. energy: -0.059 local terms energy: -128.067023 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 1.546 (S_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: 227 Temperature: 1.200000 Total energy: -533.708597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.708597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.090338 (E_RNA) where: Base-Base interactions energy: -393.770 where: short stacking energy: -145.051 Base-Backbone interact. energy: -0.582 local terms energy: -139.738428 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -37.647 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: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -483.743989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.743989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.132551 (E_RNA) where: Base-Base interactions energy: -364.600 where: short stacking energy: -136.371 Base-Backbone interact. energy: -0.048 local terms energy: -124.484200 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 5.389 (S_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: 227 Temperature: 1.300000 Total energy: -481.918896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.918896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.089080 (E_RNA) where: Base-Base interactions energy: -358.033 where: short stacking energy: -131.518 Base-Backbone interact. energy: 4.523 local terms energy: -130.579138 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -469.519341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.519341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.576244 (E_RNA) where: Base-Base interactions energy: -361.172 where: short stacking energy: -134.718 Base-Backbone interact. energy: -0.227 local terms energy: -111.177293 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -609.178377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.178377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.252788 (E_RNA) where: Base-Base interactions energy: -442.953 where: short stacking energy: -170.538 Base-Backbone interact. energy: -0.062 local terms energy: -166.283593 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -599.972328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.972328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.066859 (E_RNA) where: Base-Base interactions energy: -443.662 where: short stacking energy: -169.077 Base-Backbone interact. energy: -0.001 local terms energy: -156.403119 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -49.250 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: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -600.300623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.300623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.281613 (E_RNA) where: Base-Base interactions energy: -440.371 where: short stacking energy: -173.969 Base-Backbone interact. energy: -0.123 local terms energy: -160.787652 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -604.710364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.710364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.204162 (E_RNA) where: Base-Base interactions energy: -446.763 where: short stacking energy: -174.343 Base-Backbone interact. energy: -0.002 local terms energy: -158.439291 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -50.660 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: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -587.557591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.557591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.686278 (E_RNA) where: Base-Base interactions energy: -435.980 where: short stacking energy: -168.093 Base-Backbone interact. energy: -0.014 local terms energy: -154.706760 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.014 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -533.840841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.840841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.158296 (E_RNA) where: Base-Base interactions energy: -407.155 where: short stacking energy: -147.508 Base-Backbone interact. energy: 1.166 local terms energy: -129.169364 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -36.179 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: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -536.477796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.477796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.602066 (E_RNA) where: Base-Base interactions energy: -404.415 where: short stacking energy: -153.862 Base-Backbone interact. energy: 2.114 local terms energy: -135.006170 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -491.940364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.940364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.310896 (E_RNA) where: Base-Base interactions energy: -365.912 where: short stacking energy: -142.502 Base-Backbone interact. energy: -0.138 local terms energy: -131.261246 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 5.371 (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: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -514.944455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.944455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.688852 (E_RNA) where: Base-Base interactions energy: -386.462 where: short stacking energy: -138.474 Base-Backbone interact. energy: 2.393 local terms energy: -132.379609 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -469.802673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.802673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.199951 (E_RNA) where: Base-Base interactions energy: -336.289 where: short stacking energy: -129.223 Base-Backbone interact. energy: -0.532 local terms energy: -138.378161 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: 5.397 (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: 229 Temperature: 0.900000 Total energy: -609.401245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.401245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.617011 (E_RNA) where: Base-Base interactions energy: -451.089 where: short stacking energy: -174.357 Base-Backbone interact. energy: -0.001 local terms energy: -160.090508 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -610.836579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.836579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.988898 (E_RNA) where: Base-Base interactions energy: -455.004 where: short stacking energy: -177.404 Base-Backbone interact. energy: -0.005 local terms energy: -156.272571 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -603.256618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.256618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.578895 (E_RNA) where: Base-Base interactions energy: -442.812 where: short stacking energy: -172.271 Base-Backbone interact. energy: -0.043 local terms energy: -160.723922 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -46.740 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -591.648435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.648435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.880691 (E_RNA) where: Base-Base interactions energy: -434.219 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.281 local terms energy: -157.379977 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -47.644 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: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -588.286532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.286532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.986900 (E_RNA) where: Base-Base interactions energy: -437.169 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.000 local terms energy: -151.817007 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -47.742 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: 229 Temperature: 1.150000 Total energy: -543.849005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.849005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.145569 (E_RNA) where: Base-Base interactions energy: -398.107 where: short stacking energy: -151.790 Base-Backbone interact. energy: 0.731 local terms energy: -148.598092 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.828 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -538.344424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.344424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.924404 (E_RNA) where: Base-Base interactions energy: -404.475 where: short stacking energy: -148.931 Base-Backbone interact. energy: -1.290 local terms energy: -133.158812 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -35.506 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: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -510.803410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.803410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.211065 (E_RNA) where: Base-Base interactions energy: -380.853 where: short stacking energy: -136.002 Base-Backbone interact. energy: -0.094 local terms energy: -130.264652 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -477.416151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.416151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.650956 (E_RNA) where: Base-Base interactions energy: -351.877 where: short stacking energy: -130.715 Base-Backbone interact. energy: -0.110 local terms energy: -129.663997 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 4.235 (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: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -491.309140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.309140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.401341 (E_RNA) where: Base-Base interactions energy: -362.808 where: short stacking energy: -137.738 Base-Backbone interact. energy: 2.526 local terms energy: -133.119544 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -622.499403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.499403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.877684 (E_RNA) where: Base-Base interactions energy: -452.471 where: short stacking energy: -175.948 Base-Backbone interact. energy: -0.002 local terms energy: -170.404649 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -603.120375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.120375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.183146 (E_RNA) where: Base-Base interactions energy: -440.449 where: short stacking energy: -172.086 Base-Backbone interact. energy: -0.010 local terms energy: -163.024541 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -602.120561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.120561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.451454 (E_RNA) where: Base-Base interactions energy: -442.073 where: short stacking energy: -174.243 Base-Backbone interact. energy: -0.000 local terms energy: -160.378098 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -594.339892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.339892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.993723 (E_RNA) where: Base-Base interactions energy: -436.462 where: short stacking energy: -170.731 Base-Backbone interact. energy: -0.148 local terms energy: -158.383344 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -50.991 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: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -583.110649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.110649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.277621 (E_RNA) where: Base-Base interactions energy: -433.059 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.125 local terms energy: -150.512474 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -534.032469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.032469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.458649 (E_RNA) where: Base-Base interactions energy: -400.090 where: short stacking energy: -144.402 Base-Backbone interact. energy: -0.196 local terms energy: -137.120725 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.948 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -538.981511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.981511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.703920 (E_RNA) where: Base-Base interactions energy: -397.504 where: short stacking energy: -154.149 Base-Backbone interact. energy: -1.189 local terms energy: -141.011043 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -524.285248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.285248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.156435 (E_RNA) where: Base-Base interactions energy: -381.020 where: short stacking energy: -143.882 Base-Backbone interact. energy: 0.023 local terms energy: -145.159794 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -41.108 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -508.166454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.166454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.322877 (E_RNA) where: Base-Base interactions energy: -377.015 where: short stacking energy: -144.026 Base-Backbone interact. energy: 2.294 local terms energy: -137.602045 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 4.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -473.771519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.771519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.327737 (E_RNA) where: Base-Base interactions energy: -351.918 where: short stacking energy: -131.574 Base-Backbone interact. energy: -0.150 local terms energy: -129.260050 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -39.069 Dist. restrs. and SS energy: 7.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -616.799019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.799019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.001531 (E_RNA) where: Base-Base interactions energy: -448.223 where: short stacking energy: -171.584 Base-Backbone interact. energy: -0.002 local terms energy: -169.124779 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -609.647768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.647768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.734874 (E_RNA) where: Base-Base interactions energy: -447.217 where: short stacking energy: -173.923 Base-Backbone interact. energy: -0.001 local terms energy: -165.210336 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.693 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -606.263028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.263028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.301567 (E_RNA) where: Base-Base interactions energy: -447.384 where: short stacking energy: -172.545 Base-Backbone interact. energy: 0.593 local terms energy: -159.972503 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -593.412209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.412209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.798176 (E_RNA) where: Base-Base interactions energy: -432.954 where: short stacking energy: -165.379 Base-Backbone interact. energy: -0.004 local terms energy: -160.840502 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -594.959305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.959305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.435263 (E_RNA) where: Base-Base interactions energy: -443.537 where: short stacking energy: -170.840 Base-Backbone interact. energy: -0.000 local terms energy: -151.898020 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -48.244 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: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -531.540563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.540563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.543178 (E_RNA) where: Base-Base interactions energy: -394.151 where: short stacking energy: -143.378 Base-Backbone interact. energy: 1.435 local terms energy: -143.026068 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.199 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -533.168665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.168665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.012572 (E_RNA) where: Base-Base interactions energy: -402.658 where: short stacking energy: -156.272 Base-Backbone interact. energy: 0.452 local terms energy: -136.126532 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.319 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -514.065163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.065163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.019507 (E_RNA) where: Base-Base interactions energy: -385.378 where: short stacking energy: -148.581 Base-Backbone interact. energy: -0.020 local terms energy: -131.621512 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -512.041295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.041295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.816511 (E_RNA) where: Base-Base interactions energy: -384.568 where: short stacking energy: -139.812 Base-Backbone interact. energy: 1.198 local terms energy: -130.446595 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -473.661119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.661119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.136954 (E_RNA) where: Base-Base interactions energy: -340.528 where: short stacking energy: -129.501 Base-Backbone interact. energy: -0.044 local terms energy: -135.565079 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -38.151 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: 232 Temperature: 0.900000 Total energy: -616.781916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.781916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.124731 (E_RNA) where: Base-Base interactions energy: -448.383 where: short stacking energy: -170.987 Base-Backbone interact. energy: -0.042 local terms energy: -168.699888 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -50.852 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: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -608.837391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.837391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.062603 (E_RNA) where: Base-Base interactions energy: -445.009 where: short stacking energy: -173.787 Base-Backbone interact. energy: -0.149 local terms energy: -163.904809 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -608.088734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.088734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.553459 (E_RNA) where: Base-Base interactions energy: -436.810 where: short stacking energy: -171.341 Base-Backbone interact. energy: -0.000 local terms energy: -171.742848 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -594.801108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.801108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.492478 (E_RNA) where: Base-Base interactions energy: -432.444 where: short stacking energy: -166.589 Base-Backbone interact. energy: -0.000 local terms energy: -163.776114 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -591.731017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.731017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.099711 (E_RNA) where: Base-Base interactions energy: -431.063 where: short stacking energy: -165.162 Base-Backbone interact. energy: -0.428 local terms energy: -162.506302 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.897 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -532.399576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.399576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.522659 (E_RNA) where: Base-Base interactions energy: -399.840 where: short stacking energy: -146.603 Base-Backbone interact. energy: 0.934 local terms energy: -138.617208 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 5.123 (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: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -518.991531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.991531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.541486 (E_RNA) where: Base-Base interactions energy: -395.284 where: short stacking energy: -150.444 Base-Backbone interact. energy: 1.735 local terms energy: -129.992824 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: 4.550 (S_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: 232 Temperature: 1.250000 Total energy: -516.555487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.555487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.264554 (E_RNA) where: Base-Base interactions energy: -396.459 where: short stacking energy: -147.395 Base-Backbone interact. energy: 0.840 local terms energy: -126.600677 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -42.533 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.955 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -501.694954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.694954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.455426 (E_RNA) where: Base-Base interactions energy: -374.210 where: short stacking energy: -137.367 Base-Backbone interact. energy: 0.389 local terms energy: -131.633592 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -461.636915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.636915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.301529 (E_RNA) where: Base-Base interactions energy: -343.215 where: short stacking energy: -121.243 Base-Backbone interact. energy: -0.227 local terms energy: -121.860005 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -615.110057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.110057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.293998 (E_RNA) where: Base-Base interactions energy: -454.770 where: short stacking energy: -176.810 Base-Backbone interact. energy: -0.002 local terms energy: -160.952889 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -604.976805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.976805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.179619 (E_RNA) where: Base-Base interactions energy: -443.811 where: short stacking energy: -170.742 Base-Backbone interact. energy: -0.289 local terms energy: -161.079542 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -47.443 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: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -597.271699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.271699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.305836 (E_RNA) where: Base-Base interactions energy: -436.989 where: short stacking energy: -168.614 Base-Backbone interact. energy: -0.000 local terms energy: -160.317893 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -594.053123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.053123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.333732 (E_RNA) where: Base-Base interactions energy: -442.336 where: short stacking energy: -173.783 Base-Backbone interact. energy: -0.001 local terms energy: -151.997315 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -47.827 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: 233 Temperature: 1.100000 Total energy: -585.812190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.812190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.605014 (E_RNA) where: Base-Base interactions energy: -434.409 where: short stacking energy: -169.411 Base-Backbone interact. energy: -0.001 local terms energy: -152.195740 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -48.625 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: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -518.697493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.697493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.940889 (E_RNA) where: Base-Base interactions energy: -384.939 where: short stacking energy: -135.008 Base-Backbone interact. energy: 0.836 local terms energy: -137.837791 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 3.243 (S_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: 233 Temperature: 1.200000 Total energy: -527.541929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.541929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.356078 (E_RNA) where: Base-Base interactions energy: -391.462 where: short stacking energy: -141.605 Base-Backbone interact. energy: 0.623 local terms energy: -140.517444 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -530.480340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.480340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.831550 (E_RNA) where: Base-Base interactions energy: -385.720 where: short stacking energy: -138.350 Base-Backbone interact. energy: -0.230 local terms energy: -145.882147 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -40.811 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: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -502.305972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.305972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.957314 (E_RNA) where: Base-Base interactions energy: -380.432 where: short stacking energy: -138.330 Base-Backbone interact. energy: -0.838 local terms energy: -123.749478 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.062 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -469.575162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.575162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.877527 (E_RNA) where: Base-Base interactions energy: -357.778 where: short stacking energy: -136.162 Base-Backbone interact. energy: 3.387 local terms energy: -120.487345 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 5.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -619.649236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.649236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.977291 (E_RNA) where: Base-Base interactions energy: -450.239 where: short stacking energy: -174.774 Base-Backbone interact. energy: -0.125 local terms energy: -170.310881 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -609.655932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.655932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.885379 (E_RNA) where: Base-Base interactions energy: -445.852 where: short stacking energy: -169.269 Base-Backbone interact. energy: -0.158 local terms energy: -163.875537 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -50.956 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: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -601.886405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.886405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.180649 (E_RNA) where: Base-Base interactions energy: -441.632 where: short stacking energy: -169.661 Base-Backbone interact. energy: -0.005 local terms energy: -160.543086 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -51.186 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: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -588.287915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.287915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.652354 (E_RNA) where: Base-Base interactions energy: -435.702 where: short stacking energy: -166.846 Base-Backbone interact. energy: -0.400 local terms energy: -152.550741 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -589.590595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.590595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.247108 (E_RNA) where: Base-Base interactions energy: -436.723 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.158 local terms energy: -153.365711 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -45.534 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: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -496.333993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.333993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.274465 (E_RNA) where: Base-Base interactions energy: -370.135 where: short stacking energy: -137.916 Base-Backbone interact. energy: 1.817 local terms energy: -131.956604 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 3.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -539.999487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.999487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.479700 (E_RNA) where: Base-Base interactions energy: -411.623 where: short stacking energy: -153.462 Base-Backbone interact. energy: 0.950 local terms energy: -129.807252 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -41.969 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: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -530.332373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.332373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.575785 (E_RNA) where: Base-Base interactions energy: -404.426 where: short stacking energy: -150.271 Base-Backbone interact. energy: 1.912 local terms energy: -128.062461 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -39.847 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: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -510.209469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.209469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.167426 (E_RNA) where: Base-Base interactions energy: -383.864 where: short stacking energy: -145.377 Base-Backbone interact. energy: -0.893 local terms energy: -130.747753 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.337 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -461.623474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.623474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.212515 (E_RNA) where: Base-Base interactions energy: -347.618 where: short stacking energy: -132.025 Base-Backbone interact. energy: -0.208 local terms energy: -122.386660 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -34.696 Dist. restrs. and SS energy: 8.589 (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: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -611.448670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.448670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.909735 (E_RNA) where: Base-Base interactions energy: -437.830 where: short stacking energy: -173.704 Base-Backbone interact. energy: -0.001 local terms energy: -174.077913 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -37.184 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -50.170 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: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -605.065172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.065172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.471755 (E_RNA) where: Base-Base interactions energy: -441.449 where: short stacking energy: -172.371 Base-Backbone interact. energy: -0.618 local terms energy: -163.797438 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -604.662836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.662836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.882427 (E_RNA) where: Base-Base interactions energy: -439.239 where: short stacking energy: -169.012 Base-Backbone interact. energy: -0.075 local terms energy: -165.568728 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -49.932 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: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -595.403995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.403995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.579417 (E_RNA) where: Base-Base interactions energy: -437.930 where: short stacking energy: -167.821 Base-Backbone interact. energy: -0.001 local terms energy: -157.647577 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -48.282 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: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -581.798551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.798551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.914799 (E_RNA) where: Base-Base interactions energy: -434.216 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.042 local terms energy: -147.656459 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -49.309 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: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -541.647933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.647933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.274041 (E_RNA) where: Base-Base interactions energy: -397.494 where: short stacking energy: -152.765 Base-Backbone interact. energy: -1.650 local terms energy: -147.130573 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 4.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -510.053542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.053542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.600804 (E_RNA) where: Base-Base interactions energy: -383.613 where: short stacking energy: -142.362 Base-Backbone interact. energy: 2.490 local terms energy: -130.477630 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -34.050 Dist. restrs. and SS energy: 1.547 (S_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: 235 Temperature: 1.250000 Total energy: -524.393105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.393105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.005929 (E_RNA) where: Base-Base interactions energy: -398.890 where: short stacking energy: -153.505 Base-Backbone interact. energy: -0.594 local terms energy: -127.567917 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.046 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -506.477689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.477689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.787737 (E_RNA) where: Base-Base interactions energy: -378.835 where: short stacking energy: -132.119 Base-Backbone interact. energy: -1.336 local terms energy: -127.827908 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -447.008051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.008051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.883060 (E_RNA) where: Base-Base interactions energy: -329.415 where: short stacking energy: -120.943 Base-Backbone interact. energy: -0.586 local terms energy: -123.882669 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -32.544 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: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -607.877627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.877627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.169572 (E_RNA) where: Base-Base interactions energy: -446.871 where: short stacking energy: -171.144 Base-Backbone interact. energy: -0.057 local terms energy: -161.241792 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -610.643496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.643496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.763398 (E_RNA) where: Base-Base interactions energy: -445.747 where: short stacking energy: -174.250 Base-Backbone interact. energy: -0.016 local terms energy: -165.424422 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -602.359290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.359290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.621609 (E_RNA) where: Base-Base interactions energy: -445.379 where: short stacking energy: -173.589 Base-Backbone interact. energy: -0.367 local terms energy: -157.498839 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -52.067 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -604.336878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.336878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.971754 (E_RNA) where: Base-Base interactions energy: -444.449 where: short stacking energy: -172.611 Base-Backbone interact. energy: -0.002 local terms energy: -161.060679 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -590.796793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.796793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.301677 (E_RNA) where: Base-Base interactions energy: -444.653 where: short stacking energy: -172.608 Base-Backbone interact. energy: -0.048 local terms energy: -146.801947 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -526.651896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.651896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.501714 (E_RNA) where: Base-Base interactions energy: -390.352 where: short stacking energy: -151.322 Base-Backbone interact. energy: -2.349 local terms energy: -134.800544 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -42.379 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: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -533.748327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.748327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.520616 (E_RNA) where: Base-Base interactions energy: -402.411 where: short stacking energy: -149.421 Base-Backbone interact. energy: -0.243 local terms energy: -131.866654 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -496.624923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.624923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.273472 (E_RNA) where: Base-Base interactions energy: -369.472 where: short stacking energy: -129.807 Base-Backbone interact. energy: 2.118 local terms energy: -132.919059 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 3.649 (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: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -499.303360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.303360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.117697 (E_RNA) where: Base-Base interactions energy: -366.098 where: short stacking energy: -136.355 Base-Backbone interact. energy: -2.421 local terms energy: -133.598937 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -447.063950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.063950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.885479 (E_RNA) where: Base-Base interactions energy: -341.197 where: short stacking energy: -122.767 Base-Backbone interact. energy: -0.004 local terms energy: -111.684954 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 5.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -611.596894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.596894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.716715 (E_RNA) where: Base-Base interactions energy: -447.295 where: short stacking energy: -172.533 Base-Backbone interact. energy: -0.327 local terms energy: -164.683885 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -604.703893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.703893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.820005 (E_RNA) where: Base-Base interactions energy: -441.752 where: short stacking energy: -166.437 Base-Backbone interact. energy: 0.020 local terms energy: -163.088130 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -592.685982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.685982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.797082 (E_RNA) where: Base-Base interactions energy: -433.352 where: short stacking energy: -162.273 Base-Backbone interact. energy: -0.241 local terms energy: -159.900392 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -600.625963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.625963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.948347 (E_RNA) where: Base-Base interactions energy: -443.861 where: short stacking energy: -172.333 Base-Backbone interact. energy: -0.000 local terms energy: -157.151489 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.322 (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: 237 Temperature: 1.100000 Total energy: -585.228002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.228002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.985480 (E_RNA) where: Base-Base interactions energy: -437.531 where: short stacking energy: -171.525 Base-Backbone interact. energy: -0.003 local terms energy: -148.451998 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -47.853 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: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -544.536944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.536944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.857430 (E_RNA) where: Base-Base interactions energy: -406.588 where: short stacking energy: -152.168 Base-Backbone interact. energy: 0.438 local terms energy: -138.707131 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -517.849548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.849548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.109586 (E_RNA) where: Base-Base interactions energy: -387.230 where: short stacking energy: -144.320 Base-Backbone interact. energy: -1.038 local terms energy: -132.841742 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 3.260 (S_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: 237 Temperature: 1.250000 Total energy: -505.353448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.353448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.469776 (E_RNA) where: Base-Base interactions energy: -363.171 where: short stacking energy: -134.876 Base-Backbone interact. energy: 0.601 local terms energy: -144.899614 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -493.677131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.677131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.863917 (E_RNA) where: Base-Base interactions energy: -368.034 where: short stacking energy: -129.765 Base-Backbone interact. energy: -0.746 local terms energy: -130.262031 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -34.817 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.178 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -454.203535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.203535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.629672 (E_RNA) where: Base-Base interactions energy: -355.661 where: short stacking energy: -129.409 Base-Backbone interact. energy: -0.016 local terms energy: -103.952384 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -30.233 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -611.562456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.562456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.516787 (E_RNA) where: Base-Base interactions energy: -446.387 where: short stacking energy: -175.641 Base-Backbone interact. energy: -0.285 local terms energy: -165.844857 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -612.421841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.421841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.645821 (E_RNA) where: Base-Base interactions energy: -445.256 where: short stacking energy: -169.775 Base-Backbone interact. energy: -0.007 local terms energy: -167.381852 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -47.478 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: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -594.419293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.419293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.900261 (E_RNA) where: Base-Base interactions energy: -440.453 where: short stacking energy: -167.899 Base-Backbone interact. energy: -0.001 local terms energy: -154.749575 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -589.934499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.934499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.332958 (E_RNA) where: Base-Base interactions energy: -440.923 where: short stacking energy: -173.002 Base-Backbone interact. energy: -0.000 local terms energy: -149.409600 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -584.227100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.227100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.442349 (E_RNA) where: Base-Base interactions energy: -438.615 where: short stacking energy: -172.198 Base-Backbone interact. energy: -0.006 local terms energy: -147.048416 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -546.819539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.819539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.427847 (E_RNA) where: Base-Base interactions energy: -405.415 where: short stacking energy: -151.294 Base-Backbone interact. energy: 0.638 local terms energy: -144.707872 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.057 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -499.453764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.453764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.772635 (E_RNA) where: Base-Base interactions energy: -360.925 where: short stacking energy: -138.258 Base-Backbone interact. energy: -0.091 local terms energy: -140.756429 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 2.319 (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: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -515.923855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.923855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.290022 (E_RNA) where: Base-Base interactions energy: -381.749 where: short stacking energy: -141.510 Base-Backbone interact. energy: -0.161 local terms energy: -140.380256 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: 6.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -493.557800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.557800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.803385 (E_RNA) where: Base-Base interactions energy: -368.086 where: short stacking energy: -134.878 Base-Backbone interact. energy: 1.293 local terms energy: -128.010321 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -430.383980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.383980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.999951 (E_RNA) where: Base-Base interactions energy: -303.337 where: short stacking energy: -113.942 Base-Backbone interact. energy: -0.236 local terms energy: -132.427031 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 5.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -617.076216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.076216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.126638 (E_RNA) where: Base-Base interactions energy: -452.666 where: short stacking energy: -178.201 Base-Backbone interact. energy: -0.007 local terms energy: -164.625510 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -607.984462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.984462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.175092 (E_RNA) where: Base-Base interactions energy: -448.100 where: short stacking energy: -172.949 Base-Backbone interact. energy: -0.002 local terms energy: -160.072730 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -50.186 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: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -605.681323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.681323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.092744 (E_RNA) where: Base-Base interactions energy: -450.099 where: short stacking energy: -173.632 Base-Backbone interact. energy: -0.001 local terms energy: -155.992053 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -47.488 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: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -599.548292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.548292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.942276 (E_RNA) where: Base-Base interactions energy: -436.038 where: short stacking energy: -165.950 Base-Backbone interact. energy: -0.000 local terms energy: -167.119193 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.216 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -586.979039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.979039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.296383 (E_RNA) where: Base-Base interactions energy: -436.540 where: short stacking energy: -167.456 Base-Backbone interact. energy: -0.002 local terms energy: -151.192427 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -503.702721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.702721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.771212 (E_RNA) where: Base-Base interactions energy: -382.671 where: short stacking energy: -138.585 Base-Backbone interact. energy: 1.950 local terms energy: -126.049484 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -541.830978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.830978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.321884 (E_RNA) where: Base-Base interactions energy: -405.862 where: short stacking energy: -155.212 Base-Backbone interact. energy: -0.449 local terms energy: -136.736883 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -41.222 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -511.813765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.813765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.818524 (E_RNA) where: Base-Base interactions energy: -380.508 where: short stacking energy: -138.170 Base-Backbone interact. energy: 0.580 local terms energy: -132.890666 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -39.023 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: 9, replica: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -526.891002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.891002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.427831 (E_RNA) where: Base-Base interactions energy: -397.743 where: short stacking energy: -147.613 Base-Backbone interact. energy: -1.285 local terms energy: -130.852792 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.453 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -449.937642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.937642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.551642 (E_RNA) where: Base-Base interactions energy: -339.403 where: short stacking energy: -125.269 Base-Backbone interact. energy: -0.597 local terms energy: -115.551845 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -34.973 Dist. restrs. and SS energy: 5.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -615.814862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.814862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.017436 (E_RNA) where: Base-Base interactions energy: -452.638 where: short stacking energy: -172.583 Base-Backbone interact. energy: -0.000 local terms energy: -165.402819 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -598.173625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.173625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.194665 (E_RNA) where: Base-Base interactions energy: -438.716 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.007 local terms energy: -159.470857 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -599.374370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.374370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.565327 (E_RNA) where: Base-Base interactions energy: -441.772 where: short stacking energy: -165.524 Base-Backbone interact. energy: -0.163 local terms energy: -157.631007 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -46.374 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: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -591.506852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.506852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.869402 (E_RNA) where: Base-Base interactions energy: -432.843 where: short stacking energy: -168.314 Base-Backbone interact. energy: -0.000 local terms energy: -159.025627 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -585.059587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.059587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.326550 (E_RNA) where: Base-Base interactions energy: -436.940 where: short stacking energy: -168.028 Base-Backbone interact. energy: -0.239 local terms energy: -148.147573 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -511.909208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.909208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.709935 (E_RNA) where: Base-Base interactions energy: -390.071 where: short stacking energy: -143.657 Base-Backbone interact. energy: -0.068 local terms energy: -124.571415 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -33.884 Dist. restrs. and SS energy: 2.801 (S_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: 240 Temperature: 1.200000 Total energy: -520.111772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.111772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.658579 (E_RNA) where: Base-Base interactions energy: -391.108 where: short stacking energy: -153.944 Base-Backbone interact. energy: 1.820 local terms energy: -131.370309 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -42.557 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: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -512.751091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.751091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.691100 (E_RNA) where: Base-Base interactions energy: -383.900 where: short stacking energy: -147.257 Base-Backbone interact. energy: -1.159 local terms energy: -131.478460 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.846 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -515.237301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.237301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.397762 (E_RNA) where: Base-Base interactions energy: -378.098 where: short stacking energy: -142.704 Base-Backbone interact. energy: 1.930 local terms energy: -143.438934 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: 4.160 (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: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -446.001782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.001782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.478232 (E_RNA) where: Base-Base interactions energy: -336.401 where: short stacking energy: -133.409 Base-Backbone interact. energy: 0.379 local terms energy: -116.456598 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -31.581 Dist. restrs. and SS energy: 6.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -614.134504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.134504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.271954 (E_RNA) where: Base-Base interactions energy: -451.292 where: short stacking energy: -172.252 Base-Backbone interact. energy: -0.043 local terms energy: -162.937435 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -50.563 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: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -607.463135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.463135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.889957 (E_RNA) where: Base-Base interactions energy: -445.923 where: short stacking energy: -170.805 Base-Backbone interact. energy: -0.125 local terms energy: -161.841514 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -588.173882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.173882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.247620 (E_RNA) where: Base-Base interactions energy: -437.150 where: short stacking energy: -171.003 Base-Backbone interact. energy: -0.243 local terms energy: -150.854119 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -48.024 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: 241 Temperature: 1.050000 Total energy: -588.908001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.908001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.469988 (E_RNA) where: Base-Base interactions energy: -432.873 where: short stacking energy: -164.448 Base-Backbone interact. energy: 0.159 local terms energy: -156.755703 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -583.775500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.775500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.995284 (E_RNA) where: Base-Base interactions energy: -431.268 where: short stacking energy: -165.603 Base-Backbone interact. energy: -0.044 local terms energy: -152.683441 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -48.780 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: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -557.209086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.209086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.830518 (E_RNA) where: Base-Base interactions energy: -413.406 where: short stacking energy: -159.476 Base-Backbone interact. energy: -1.020 local terms energy: -143.404776 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -42.503 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: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -488.159295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.159295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.872250 (E_RNA) where: Base-Base interactions energy: -360.769 where: short stacking energy: -130.354 Base-Backbone interact. energy: -0.056 local terms energy: -130.047291 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 2.713 (S_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: 241 Temperature: 1.250000 Total energy: -519.458759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.458759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.617404 (E_RNA) where: Base-Base interactions energy: -394.008 where: short stacking energy: -146.172 Base-Backbone interact. energy: -0.780 local terms energy: -130.419139 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 5.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -507.016827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.016827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.864679 (E_RNA) where: Base-Base interactions energy: -387.147 where: short stacking energy: -145.799 Base-Backbone interact. energy: 0.301 local terms energy: -124.018218 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -445.090427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.090427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.087388 (E_RNA) where: Base-Base interactions energy: -334.767 where: short stacking energy: -115.413 Base-Backbone interact. energy: 0.477 local terms energy: -114.797148 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -30.332 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -615.055607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.055607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.218257 (E_RNA) where: Base-Base interactions energy: -452.417 where: short stacking energy: -172.487 Base-Backbone interact. energy: 1.132 local terms energy: -163.933457 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -50.015 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: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -611.143144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.143144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.677674 (E_RNA) where: Base-Base interactions energy: -435.062 where: short stacking energy: -161.280 Base-Backbone interact. energy: -0.000 local terms energy: -176.636853 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -596.951552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.951552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.301201 (E_RNA) where: Base-Base interactions energy: -434.936 where: short stacking energy: -164.539 Base-Backbone interact. energy: -0.340 local terms energy: -162.025357 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -587.144601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.144601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.711504 (E_RNA) where: Base-Base interactions energy: -436.205 where: short stacking energy: -163.476 Base-Backbone interact. energy: -0.025 local terms energy: -151.481303 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -575.463737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.463737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.600510 (E_RNA) where: Base-Base interactions energy: -429.850 where: short stacking energy: -163.279 Base-Backbone interact. energy: -0.616 local terms energy: -145.134456 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -47.980 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: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -540.555466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.555466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.089948 (E_RNA) where: Base-Base interactions energy: -407.324 where: short stacking energy: -151.895 Base-Backbone interact. energy: 1.349 local terms energy: -135.115653 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -41.060 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: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -529.469637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.469637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.016379 (E_RNA) where: Base-Base interactions energy: -405.990 where: short stacking energy: -152.190 Base-Backbone interact. energy: 1.427 local terms energy: -125.453414 where: bonds (distance) C4'-P energy: -11.868 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -38.427 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: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -504.496924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.496924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.794434 (E_RNA) where: Base-Base interactions energy: -381.971 where: short stacking energy: -140.784 Base-Backbone interact. energy: -0.495 local terms energy: -124.328666 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -34.172 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -513.221598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.221598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.716724 (E_RNA) where: Base-Base interactions energy: -390.816 where: short stacking energy: -142.937 Base-Backbone interact. energy: 0.933 local terms energy: -123.834444 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -35.958 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: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -444.567565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.567565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.599835 (E_RNA) where: Base-Base interactions energy: -330.449 where: short stacking energy: -119.282 Base-Backbone interact. energy: -0.028 local terms energy: -119.122911 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -32.713 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -620.348655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.348655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.545980 (E_RNA) where: Base-Base interactions energy: -454.735 where: short stacking energy: -172.190 Base-Backbone interact. energy: -0.003 local terms energy: -165.807579 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -607.931594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.931594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.330736 (E_RNA) where: Base-Base interactions energy: -453.207 where: short stacking energy: -175.551 Base-Backbone interact. energy: -0.000 local terms energy: -155.128298 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -603.054488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.054488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.194832 (E_RNA) where: Base-Base interactions energy: -438.752 where: short stacking energy: -171.219 Base-Backbone interact. energy: -0.004 local terms energy: -164.932074 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -587.282067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.282067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.591224 (E_RNA) where: Base-Base interactions energy: -432.459 where: short stacking energy: -171.257 Base-Backbone interact. energy: -0.001 local terms energy: -155.600709 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -588.214259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.214259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.649727 (E_RNA) where: Base-Base interactions energy: -430.171 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.004 local terms energy: -158.474365 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -50.804 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: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -545.693952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.693952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.997030 (E_RNA) where: Base-Base interactions energy: -407.692 where: short stacking energy: -151.274 Base-Backbone interact. energy: -1.628 local terms energy: -136.676906 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -542.844613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.844613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.992918 (E_RNA) where: Base-Base interactions energy: -406.794 where: short stacking energy: -155.693 Base-Backbone interact. energy: 1.062 local terms energy: -138.261035 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -507.790045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.790045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.332297 (E_RNA) where: Base-Base interactions energy: -380.998 where: short stacking energy: -134.789 Base-Backbone interact. energy: 2.323 local terms energy: -132.839876 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -32.685 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -489.269853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.269853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.182617 (E_RNA) where: Base-Base interactions energy: -366.197 where: short stacking energy: -132.780 Base-Backbone interact. energy: 3.101 local terms energy: -128.087212 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 1.913 (S_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: 243 Temperature: 1.350000 Total energy: -445.443823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.443823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.119701 (E_RNA) where: Base-Base interactions energy: -330.184 where: short stacking energy: -128.219 Base-Backbone interact. energy: 3.793 local terms energy: -129.728936 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 10.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -611.940554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.940554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.120253 (E_RNA) where: Base-Base interactions energy: -443.592 where: short stacking energy: -170.955 Base-Backbone interact. energy: 0.057 local terms energy: -168.585049 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -612.386165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.386165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.746670 (E_RNA) where: Base-Base interactions energy: -447.405 where: short stacking energy: -171.424 Base-Backbone interact. energy: -0.001 local terms energy: -165.341192 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -592.346685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.346685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.524633 (E_RNA) where: Base-Base interactions energy: -448.223 where: short stacking energy: -173.209 Base-Backbone interact. energy: -0.002 local terms energy: -144.299807 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -592.978939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.978939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.617083 (E_RNA) where: Base-Base interactions energy: -441.248 where: short stacking energy: -168.853 Base-Backbone interact. energy: -0.001 local terms energy: -153.225178 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -596.548917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.548917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.101086 (E_RNA) where: Base-Base interactions energy: -449.325 where: short stacking energy: -176.720 Base-Backbone interact. energy: -0.041 local terms energy: -148.069972 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -538.308802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.308802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.770544 (E_RNA) where: Base-Base interactions energy: -405.269 where: short stacking energy: -154.255 Base-Backbone interact. energy: 0.198 local terms energy: -133.699058 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -531.446856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.446856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.355979 (E_RNA) where: Base-Base interactions energy: -405.387 where: short stacking energy: -149.701 Base-Backbone interact. energy: -0.511 local terms energy: -126.458616 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -36.945 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: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -508.198660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.198660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.805647 (E_RNA) where: Base-Base interactions energy: -385.818 where: short stacking energy: -146.969 Base-Backbone interact. energy: 1.020 local terms energy: -124.007888 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -35.594 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -500.011248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.011248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.032245 (E_RNA) where: Base-Base interactions energy: -365.658 where: short stacking energy: -129.264 Base-Backbone interact. energy: -0.096 local terms energy: -138.278222 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -442.276424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.276424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.278807 (E_RNA) where: Base-Base interactions energy: -328.596 where: short stacking energy: -117.573 Base-Backbone interact. energy: 0.179 local terms energy: -117.861844 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -32.929 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -613.702820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.702820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.871620 (E_RNA) where: Base-Base interactions energy: -453.352 where: short stacking energy: -171.671 Base-Backbone interact. energy: -0.000 local terms energy: -160.519558 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -618.359015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.359015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.641810 (E_RNA) where: Base-Base interactions energy: -447.378 where: short stacking energy: -170.921 Base-Backbone interact. energy: -0.001 local terms energy: -171.263697 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -51.200 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: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -597.496562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.496562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.505686 (E_RNA) where: Base-Base interactions energy: -436.761 where: short stacking energy: -162.857 Base-Backbone interact. energy: -0.018 local terms energy: -160.726676 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -585.528232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.528232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.128581 (E_RNA) where: Base-Base interactions energy: -431.837 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.750 local terms energy: -153.541873 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -46.580 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: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -591.117655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.117655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.271993 (E_RNA) where: Base-Base interactions energy: -437.765 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.477 local terms energy: -153.471971 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -534.240362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.240362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.512890 (E_RNA) where: Base-Base interactions energy: -404.573 where: short stacking energy: -148.612 Base-Backbone interact. energy: -1.615 local terms energy: -128.641106 where: bonds (distance) C4'-P energy: -11.579 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -538.001556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.001556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.477090 (E_RNA) where: Base-Base interactions energy: -399.996 where: short stacking energy: -149.801 Base-Backbone interact. energy: 3.634 local terms energy: -144.451449 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.336 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -505.913945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.913945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.474768 (E_RNA) where: Base-Base interactions energy: -385.059 where: short stacking energy: -145.685 Base-Backbone interact. energy: 0.046 local terms energy: -125.461929 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -511.209337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.209337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.202291 (E_RNA) where: Base-Base interactions energy: -383.185 where: short stacking energy: -140.582 Base-Backbone interact. energy: 2.082 local terms energy: -132.098722 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -438.078794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.078794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.627505 (E_RNA) where: Base-Base interactions energy: -329.162 where: short stacking energy: -117.803 Base-Backbone interact. energy: 0.086 local terms energy: -116.551712 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 7.549 (S_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: 246 Temperature: 0.900000 Total energy: -612.389318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.389318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.889364 (E_RNA) where: Base-Base interactions energy: -445.980 where: short stacking energy: -175.322 Base-Backbone interact. energy: -0.289 local terms energy: -166.620383 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -608.487753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.487753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.749846 (E_RNA) where: Base-Base interactions energy: -439.215 where: short stacking energy: -164.659 Base-Backbone interact. energy: -0.009 local terms energy: -169.526054 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -50.702 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: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -607.279660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.279660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.644209 (E_RNA) where: Base-Base interactions energy: -444.938 where: short stacking energy: -174.610 Base-Backbone interact. energy: -0.001 local terms energy: -162.705037 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -49.845 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: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -591.290375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.290375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.890019 (E_RNA) where: Base-Base interactions energy: -434.539 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.000 local terms energy: -157.813871 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -589.560539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.560539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.031138 (E_RNA) where: Base-Base interactions energy: -439.855 where: short stacking energy: -173.788 Base-Backbone interact. energy: -0.002 local terms energy: -150.174126 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -534.423609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.423609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.109287 (E_RNA) where: Base-Base interactions energy: -390.883 where: short stacking energy: -144.203 Base-Backbone interact. energy: -3.735 local terms energy: -142.672457 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -527.692144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.692144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.372227 (E_RNA) where: Base-Base interactions energy: -392.473 where: short stacking energy: -147.626 Base-Backbone interact. energy: 0.981 local terms energy: -136.880814 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -37.773 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: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -515.193604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.193604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.289769 (E_RNA) where: Base-Base interactions energy: -384.496 where: short stacking energy: -144.281 Base-Backbone interact. energy: -0.713 local terms energy: -131.080684 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -493.295614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.295614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.661574 (E_RNA) where: Base-Base interactions energy: -369.502 where: short stacking energy: -142.391 Base-Backbone interact. energy: 2.185 local terms energy: -129.343810 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -38.245 Dist. restrs. and SS energy: 3.366 (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: 246 Temperature: 1.350000 Total energy: -428.335301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.335301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.312954 (E_RNA) where: Base-Base interactions energy: -316.677 where: short stacking energy: -124.548 Base-Backbone interact. energy: -0.061 local terms energy: -120.574984 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -34.872 Dist. restrs. and SS energy: 8.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -616.971896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.971896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.537115 (E_RNA) where: Base-Base interactions energy: -447.432 where: short stacking energy: -175.536 Base-Backbone interact. energy: -0.003 local terms energy: -170.101365 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -48.906 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: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -611.934081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.934081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.177698 (E_RNA) where: Base-Base interactions energy: -439.915 where: short stacking energy: -172.623 Base-Backbone interact. energy: -0.002 local terms energy: -172.260628 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -595.193568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.193568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.564497 (E_RNA) where: Base-Base interactions energy: -442.766 where: short stacking energy: -168.286 Base-Backbone interact. energy: -0.001 local terms energy: -152.796934 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -604.980605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.980605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.230551 (E_RNA) where: Base-Base interactions energy: -442.062 where: short stacking energy: -170.644 Base-Backbone interact. energy: -0.157 local terms energy: -163.011985 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -587.711878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.711878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.911269 (E_RNA) where: Base-Base interactions energy: -425.565 where: short stacking energy: -166.217 Base-Backbone interact. energy: -0.122 local terms energy: -162.223836 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -46.281 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: 247 Temperature: 1.150000 Total energy: -545.394901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.394901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.760857 (E_RNA) where: Base-Base interactions energy: -417.391 where: short stacking energy: -158.275 Base-Backbone interact. energy: 0.664 local terms energy: -129.358969 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 0.366 (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: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -526.961257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.961257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.569097 (E_RNA) where: Base-Base interactions energy: -403.391 where: short stacking energy: -147.047 Base-Backbone interact. energy: -2.673 local terms energy: -126.504771 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -529.092757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.092757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.727339 (E_RNA) where: Base-Base interactions energy: -391.433 where: short stacking energy: -143.750 Base-Backbone interact. energy: -0.182 local terms energy: -138.112257 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -492.605392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.605392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.685301 (E_RNA) where: Base-Base interactions energy: -367.847 where: short stacking energy: -127.899 Base-Backbone interact. energy: -0.531 local terms energy: -126.307664 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -34.479 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: 247 Temperature: 1.350000 Total energy: -432.995125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.995125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.456959 (E_RNA) where: Base-Base interactions energy: -327.702 where: short stacking energy: -101.810 Base-Backbone interact. energy: -0.014 local terms energy: -108.741531 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -30.993 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -615.980195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.980195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.060230 (E_RNA) where: Base-Base interactions energy: -451.466 where: short stacking energy: -174.866 Base-Backbone interact. energy: -0.000 local terms energy: -164.593710 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -49.625 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: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -608.611767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.611767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.841621 (E_RNA) where: Base-Base interactions energy: -452.962 where: short stacking energy: -173.209 Base-Backbone interact. energy: -0.001 local terms energy: -155.878915 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -600.625325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.625325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.091908 (E_RNA) where: Base-Base interactions energy: -442.633 where: short stacking energy: -174.793 Base-Backbone interact. energy: -0.122 local terms energy: -158.936039 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -591.886192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.886192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.108520 (E_RNA) where: Base-Base interactions energy: -435.676 where: short stacking energy: -166.916 Base-Backbone interact. energy: -0.001 local terms energy: -157.127151 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -585.935439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.935439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.450218 (E_RNA) where: Base-Base interactions energy: -439.773 where: short stacking energy: -165.919 Base-Backbone interact. energy: 0.025 local terms energy: -146.701462 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -544.734039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.734039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.115655 (E_RNA) where: Base-Base interactions energy: -405.162 where: short stacking energy: -151.142 Base-Backbone interact. energy: -1.204 local terms energy: -141.277195 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.528 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -535.135734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.135734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.763293 (E_RNA) where: Base-Base interactions energy: -394.032 where: short stacking energy: -151.081 Base-Backbone interact. energy: -0.701 local terms energy: -141.029880 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -516.874658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.874658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.277726 (E_RNA) where: Base-Base interactions energy: -403.158 where: short stacking energy: -150.150 Base-Backbone interact. energy: 2.476 local terms energy: -116.770034 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -482.229280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.229280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.320751 (E_RNA) where: Base-Base interactions energy: -365.830 where: short stacking energy: -134.036 Base-Backbone interact. energy: -0.193 local terms energy: -117.297972 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -33.946 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -467.370737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.370737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.843845 (E_RNA) where: Base-Base interactions energy: -347.799 where: short stacking energy: -122.691 Base-Backbone interact. energy: -1.028 local terms energy: -121.016801 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -36.254 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: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -620.782500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.782500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.082868 (E_RNA) where: Base-Base interactions energy: -458.037 where: short stacking energy: -182.098 Base-Backbone interact. energy: -0.279 local terms energy: -162.766007 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -50.764 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: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -609.908243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.908243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.236571 (E_RNA) where: Base-Base interactions energy: -448.879 where: short stacking energy: -174.424 Base-Backbone interact. energy: -0.728 local terms energy: -160.629777 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -49.485 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: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -600.211635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.211635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.395987 (E_RNA) where: Base-Base interactions energy: -447.326 where: short stacking energy: -169.194 Base-Backbone interact. energy: -0.412 local terms energy: -152.657511 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -591.372307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.372307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.547970 (E_RNA) where: Base-Base interactions energy: -438.304 where: short stacking energy: -165.876 Base-Backbone interact. energy: -0.001 local terms energy: -153.242632 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -582.861516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.861516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.416000 (E_RNA) where: Base-Base interactions energy: -428.107 where: short stacking energy: -168.430 Base-Backbone interact. energy: -0.007 local terms energy: -155.302206 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -48.201 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: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -537.546410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.546410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.091813 (E_RNA) where: Base-Base interactions energy: -404.619 where: short stacking energy: -152.627 Base-Backbone interact. energy: 1.748 local terms energy: -135.220756 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -526.439476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.439476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.165399 (E_RNA) where: Base-Base interactions energy: -395.085 where: short stacking energy: -150.715 Base-Backbone interact. energy: 0.532 local terms energy: -133.925531 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 1.726 (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: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -501.307824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.307824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.701894 (E_RNA) where: Base-Base interactions energy: -377.531 where: short stacking energy: -139.436 Base-Backbone interact. energy: -0.639 local terms energy: -126.531963 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -34.653 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: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -506.609508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.609508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.688431 (E_RNA) where: Base-Base interactions energy: -380.368 where: short stacking energy: -136.349 Base-Backbone interact. energy: -0.226 local terms energy: -127.094704 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -447.038185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.038185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.978857 (E_RNA) where: Base-Base interactions energy: -346.345 where: short stacking energy: -138.721 Base-Backbone interact. energy: -0.409 local terms energy: -110.224988 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -11.627 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 9.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -611.651848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.651848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.003455 (E_RNA) where: Base-Base interactions energy: -451.030 where: short stacking energy: -172.369 Base-Backbone interact. energy: -0.239 local terms energy: -160.734525 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -613.377233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.377233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.519802 (E_RNA) where: Base-Base interactions energy: -446.224 where: short stacking energy: -174.875 Base-Backbone interact. energy: -0.000 local terms energy: -167.295067 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -597.912841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.912841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.185741 (E_RNA) where: Base-Base interactions energy: -443.472 where: short stacking energy: -170.856 Base-Backbone interact. energy: -0.005 local terms energy: -154.709030 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -599.064580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.064580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.193658 (E_RNA) where: Base-Base interactions energy: -438.592 where: short stacking energy: -169.207 Base-Backbone interact. energy: -0.246 local terms energy: -160.356382 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -582.953182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.953182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.715980 (E_RNA) where: Base-Base interactions energy: -436.043 where: short stacking energy: -170.513 Base-Backbone interact. energy: -0.002 local terms energy: -147.671765 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -49.330 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: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -540.822897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.822897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.284789 (E_RNA) where: Base-Base interactions energy: -401.132 where: short stacking energy: -146.886 Base-Backbone interact. energy: 5.373 local terms energy: -145.525259 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -508.632514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.632514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.114551 (E_RNA) where: Base-Base interactions energy: -394.404 where: short stacking energy: -141.292 Base-Backbone interact. energy: -0.027 local terms energy: -119.683699 where: bonds (distance) C4'-P energy: -10.547 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 5.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -522.054574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.054574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.567992 (E_RNA) where: Base-Base interactions energy: -395.977 where: short stacking energy: -148.149 Base-Backbone interact. energy: -1.145 local terms energy: -126.163489 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -513.431129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.431129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.071567 (E_RNA) where: Base-Base interactions energy: -377.745 where: short stacking energy: -141.103 Base-Backbone interact. energy: -1.364 local terms energy: -135.962561 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -446.991654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.991654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.509400 (E_RNA) where: Base-Base interactions energy: -341.287 where: short stacking energy: -122.531 Base-Backbone interact. energy: -0.139 local terms energy: -113.082834 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -31.329 Dist. restrs. and SS energy: 7.518 (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: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -612.420146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.420146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.776296 (E_RNA) where: Base-Base interactions energy: -453.232 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.001 local terms energy: -159.827041 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -608.156087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.156087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.332111 (E_RNA) where: Base-Base interactions energy: -449.263 where: short stacking energy: -170.919 Base-Backbone interact. energy: -0.000 local terms energy: -159.068305 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -600.771554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.771554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.906991 (E_RNA) where: Base-Base interactions energy: -445.035 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.046 local terms energy: -155.825410 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -586.405184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.405184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.709280 (E_RNA) where: Base-Base interactions energy: -435.427 where: short stacking energy: -168.131 Base-Backbone interact. energy: -0.253 local terms energy: -151.028797 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -48.576 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: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -582.046289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.046289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.313392 (E_RNA) where: Base-Base interactions energy: -437.447 where: short stacking energy: -173.098 Base-Backbone interact. energy: -0.021 local terms energy: -145.550591 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -542.068687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.068687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.461374 (E_RNA) where: Base-Base interactions energy: -401.619 where: short stacking energy: -151.107 Base-Backbone interact. energy: -0.984 local terms energy: -139.858329 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -505.542843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.542843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.061133 (E_RNA) where: Base-Base interactions energy: -383.058 where: short stacking energy: -139.146 Base-Backbone interact. energy: 2.641 local terms energy: -128.644689 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -529.792446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.792446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.334494 (E_RNA) where: Base-Base interactions energy: -400.466 where: short stacking energy: -146.216 Base-Backbone interact. energy: 4.029 local terms energy: -133.897677 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -36.940 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: 7 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -517.048719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.048719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.906471 (E_RNA) where: Base-Base interactions energy: -391.263 where: short stacking energy: -138.858 Base-Backbone interact. energy: -2.172 local terms energy: -124.470594 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -440.095974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.095974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.406816 (E_RNA) where: Base-Base interactions energy: -335.847 where: short stacking energy: -113.078 Base-Backbone interact. energy: 0.552 local terms energy: -110.112016 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 5.311 (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: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -609.882204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.882204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.472217 (E_RNA) where: Base-Base interactions energy: -452.386 where: short stacking energy: -180.660 Base-Backbone interact. energy: -0.041 local terms energy: -158.118683 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.590 (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: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -617.761106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.761106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.212083 (E_RNA) where: Base-Base interactions energy: -452.643 where: short stacking energy: -174.912 Base-Backbone interact. energy: -0.000 local terms energy: -166.241673 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -604.033919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.033919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.254700 (E_RNA) where: Base-Base interactions energy: -447.449 where: short stacking energy: -175.136 Base-Backbone interact. energy: -0.006 local terms energy: -156.799411 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -50.668 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: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -598.922329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.922329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.195780 (E_RNA) where: Base-Base interactions energy: -438.302 where: short stacking energy: -164.992 Base-Backbone interact. energy: -0.001 local terms energy: -161.251946 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -585.991842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.991842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.154823 (E_RNA) where: Base-Base interactions energy: -438.938 where: short stacking energy: -170.078 Base-Backbone interact. energy: -0.001 local terms energy: -150.289905 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.074 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -551.771203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.771203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.551003 (E_RNA) where: Base-Base interactions energy: -402.944 where: short stacking energy: -154.150 Base-Backbone interact. energy: 1.099 local terms energy: -150.705697 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -526.728633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.728633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.451186 (E_RNA) where: Base-Base interactions energy: -392.734 where: short stacking energy: -142.165 Base-Backbone interact. energy: 0.759 local terms energy: -135.476082 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -500.072201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.072201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.325045 (E_RNA) where: Base-Base interactions energy: -366.537 where: short stacking energy: -135.883 Base-Backbone interact. energy: -0.269 local terms energy: -134.519359 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -497.050275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.050275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.262340 (E_RNA) where: Base-Base interactions energy: -374.623 where: short stacking energy: -139.309 Base-Backbone interact. energy: -0.415 local terms energy: -126.224375 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -39.480 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: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -443.022027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.022027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.026720 (E_RNA) where: Base-Base interactions energy: -335.682 where: short stacking energy: -115.489 Base-Backbone interact. energy: 0.492 local terms energy: -114.837060 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -29.632 Dist. restrs. and SS energy: 7.005 (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: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -615.696142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.696142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.339115 (E_RNA) where: Base-Base interactions energy: -453.283 where: short stacking energy: -174.913 Base-Backbone interact. energy: -0.002 local terms energy: -163.250520 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -613.596664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.596664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.757642 (E_RNA) where: Base-Base interactions energy: -450.140 where: short stacking energy: -173.132 Base-Backbone interact. energy: -0.000 local terms energy: -163.616729 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -48.086 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: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -600.941746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.941746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.116936 (E_RNA) where: Base-Base interactions energy: -444.774 where: short stacking energy: -174.193 Base-Backbone interact. energy: -0.003 local terms energy: -156.339740 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -591.191909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.191909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.360928 (E_RNA) where: Base-Base interactions energy: -435.740 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.001 local terms energy: -156.447734 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -590.336959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.336959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.533699 (E_RNA) where: Base-Base interactions energy: -429.266 where: short stacking energy: -161.966 Base-Backbone interact. energy: -0.000 local terms energy: -161.267746 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -50.024 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: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -560.699361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.699361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.656708 (E_RNA) where: Base-Base interactions energy: -417.831 where: short stacking energy: -154.549 Base-Backbone interact. energy: 2.857 local terms energy: -146.681994 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -533.113648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.113648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.599814 (E_RNA) where: Base-Base interactions energy: -395.627 where: short stacking energy: -144.260 Base-Backbone interact. energy: 0.444 local terms energy: -138.417341 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -500.876652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.876652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.803405 (E_RNA) where: Base-Base interactions energy: -378.763 where: short stacking energy: -138.772 Base-Backbone interact. energy: -0.949 local terms energy: -125.091654 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -34.221 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -507.176019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.176019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.125563 (E_RNA) where: Base-Base interactions energy: -367.923 where: short stacking energy: -135.594 Base-Backbone interact. energy: 3.571 local terms energy: -146.781723 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -460.371022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.371022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.385531 (E_RNA) where: Base-Base interactions energy: -348.193 where: short stacking energy: -129.859 Base-Backbone interact. energy: -0.264 local terms energy: -118.928769 where: bonds (distance) C4'-P energy: -11.925 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 7.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -612.088626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.088626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.371135 (E_RNA) where: Base-Base interactions energy: -450.641 where: short stacking energy: -176.373 Base-Backbone interact. energy: -0.042 local terms energy: -161.688097 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -50.302 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: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -608.293352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.293352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.060218 (E_RNA) where: Base-Base interactions energy: -444.123 where: short stacking energy: -176.353 Base-Backbone interact. energy: -0.001 local terms energy: -164.936048 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -50.923 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: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -602.600391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.600391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.209336 (E_RNA) where: Base-Base interactions energy: -434.190 where: short stacking energy: -168.953 Base-Backbone interact. energy: -0.001 local terms energy: -169.019019 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -48.206 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: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -593.430732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.430732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.834442 (E_RNA) where: Base-Base interactions energy: -433.257 where: short stacking energy: -163.101 Base-Backbone interact. energy: -0.008 local terms energy: -161.224849 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -556.703959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.703959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.072763 (E_RNA) where: Base-Base interactions energy: -408.445 where: short stacking energy: -150.919 Base-Backbone interact. energy: -0.231 local terms energy: -148.395969 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -40.712 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: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -580.849639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.849639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.272796 (E_RNA) where: Base-Base interactions energy: -426.624 where: short stacking energy: -169.747 Base-Backbone interact. energy: -0.001 local terms energy: -156.675795 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.028 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -521.350223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.350223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.899415 (E_RNA) where: Base-Base interactions energy: -378.303 where: short stacking energy: -145.135 Base-Backbone interact. energy: -1.128 local terms energy: -142.468409 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -486.165815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.165815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.954336 (E_RNA) where: Base-Base interactions energy: -362.764 where: short stacking energy: -123.778 Base-Backbone interact. energy: -0.412 local terms energy: -125.778249 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -35.109 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -492.030224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.030224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.850643 (E_RNA) where: Base-Base interactions energy: -365.962 where: short stacking energy: -130.693 Base-Backbone interact. energy: 3.870 local terms energy: -133.758337 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -34.758 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -462.430400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.430400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.795501 (E_RNA) where: Base-Base interactions energy: -352.317 where: short stacking energy: -133.181 Base-Backbone interact. energy: -0.484 local terms energy: -111.994533 where: bonds (distance) C4'-P energy: -8.779 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -31.718 Dist. restrs. and SS energy: 2.365 (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: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -620.183416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.183416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.493104 (E_RNA) where: Base-Base interactions energy: -454.768 where: short stacking energy: -171.699 Base-Backbone interact. energy: -0.159 local terms energy: -165.566046 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -607.118132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.118132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.207333 (E_RNA) where: Base-Base interactions energy: -440.374 where: short stacking energy: -166.800 Base-Backbone interact. energy: -0.001 local terms energy: -166.904721 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -610.835379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.835379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.267175 (E_RNA) where: Base-Base interactions energy: -445.792 where: short stacking energy: -172.164 Base-Backbone interact. energy: -0.042 local terms energy: -165.432460 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -51.270 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: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -591.055200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.055200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.237549 (E_RNA) where: Base-Base interactions energy: -436.795 where: short stacking energy: -168.902 Base-Backbone interact. energy: -0.001 local terms energy: -155.395335 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -554.481658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.481658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.193923 (E_RNA) where: Base-Base interactions energy: -420.427 where: short stacking energy: -157.874 Base-Backbone interact. energy: 0.716 local terms energy: -135.482184 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -575.362007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.362007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.726679 (E_RNA) where: Base-Base interactions energy: -431.272 where: short stacking energy: -162.956 Base-Backbone interact. energy: -0.003 local terms energy: -144.451607 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -536.334631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.334631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.013350 (E_RNA) where: Base-Base interactions energy: -411.748 where: short stacking energy: -150.418 Base-Backbone interact. energy: -0.205 local terms energy: -125.060472 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -39.448 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: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -525.972432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.972432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.819680 (E_RNA) where: Base-Base interactions energy: -401.336 where: short stacking energy: -152.330 Base-Backbone interact. energy: 1.899 local terms energy: -127.383177 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -489.003413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.003413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.192722 (E_RNA) where: Base-Base interactions energy: -373.115 where: short stacking energy: -136.792 Base-Backbone interact. energy: -0.236 local terms energy: -120.841508 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -32.748 Dist. restrs. and SS energy: 5.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -480.489536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.489536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.886523 (E_RNA) where: Base-Base interactions energy: -374.054 where: short stacking energy: -132.491 Base-Backbone interact. energy: 1.533 local terms energy: -110.365478 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -619.135578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.135578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.334545 (E_RNA) where: Base-Base interactions energy: -453.342 where: short stacking energy: -176.927 Base-Backbone interact. energy: -0.041 local terms energy: -165.951445 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -52.427 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: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -604.805208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.805208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.024570 (E_RNA) where: Base-Base interactions energy: -444.476 where: short stacking energy: -171.307 Base-Backbone interact. energy: -0.256 local terms energy: -160.292100 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -51.908 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: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -598.813061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.813061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.989075 (E_RNA) where: Base-Base interactions energy: -436.596 where: short stacking energy: -164.231 Base-Backbone interact. energy: -0.488 local terms energy: -161.904765 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -602.081518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.081518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.385307 (E_RNA) where: Base-Base interactions energy: -440.940 where: short stacking energy: -170.669 Base-Backbone interact. energy: -0.001 local terms energy: -161.444085 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -583.682090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.682090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.581576 (E_RNA) where: Base-Base interactions energy: -434.714 where: short stacking energy: -170.502 Base-Backbone interact. energy: -0.712 local terms energy: -149.155518 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -48.090 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: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -550.066599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.066599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.443350 (E_RNA) where: Base-Base interactions energy: -404.549 where: short stacking energy: -149.690 Base-Backbone interact. energy: -0.987 local terms energy: -144.906848 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -40.520 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: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -534.537448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.537448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.125496 (E_RNA) where: Base-Base interactions energy: -394.973 where: short stacking energy: -145.964 Base-Backbone interact. energy: -0.182 local terms energy: -139.971073 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -43.974 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: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -530.806400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.806400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.632739 (E_RNA) where: Base-Base interactions energy: -395.467 where: short stacking energy: -146.260 Base-Backbone interact. energy: 0.310 local terms energy: -136.475964 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -40.337 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: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -473.055275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.055275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.829750 (E_RNA) where: Base-Base interactions energy: -363.852 where: short stacking energy: -131.256 Base-Backbone interact. energy: 0.627 local terms energy: -110.604814 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -479.952823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.952823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.529277 (E_RNA) where: Base-Base interactions energy: -359.310 where: short stacking energy: -133.018 Base-Backbone interact. energy: 0.012 local terms energy: -124.231599 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -613.616340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.616340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.023036 (E_RNA) where: Base-Base interactions energy: -446.961 where: short stacking energy: -173.363 Base-Backbone interact. energy: -0.262 local terms energy: -166.799289 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -49.157 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: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -605.615620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.615620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.067144 (E_RNA) where: Base-Base interactions energy: -438.342 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.318 local terms energy: -167.407237 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -51.179 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: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -597.244605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.244605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.586803 (E_RNA) where: Base-Base interactions energy: -435.724 where: short stacking energy: -169.008 Base-Backbone interact. energy: -0.001 local terms energy: -161.861672 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -593.976708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.976708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.091098 (E_RNA) where: Base-Base interactions energy: -437.632 where: short stacking energy: -165.325 Base-Backbone interact. energy: -0.009 local terms energy: -156.451051 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -580.793851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.793851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.981313 (E_RNA) where: Base-Base interactions energy: -427.641 where: short stacking energy: -162.986 Base-Backbone interact. energy: -0.213 local terms energy: -153.232882 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -564.329710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.329710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.508154 (E_RNA) where: Base-Base interactions energy: -424.416 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.321 local terms energy: -139.771752 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -42.060 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: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -532.067119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.067119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.327247 (E_RNA) where: Base-Base interactions energy: -390.213 where: short stacking energy: -141.102 Base-Backbone interact. energy: -1.800 local terms energy: -141.314507 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 1.260 (S_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: 257 Temperature: 1.250000 Total energy: -483.208515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.208515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.087776 (E_RNA) where: Base-Base interactions energy: -357.547 where: short stacking energy: -134.130 Base-Backbone interact. energy: 0.486 local terms energy: -130.026670 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -35.004 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -509.340006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.340006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.559263 (E_RNA) where: Base-Base interactions energy: -383.984 where: short stacking energy: -143.364 Base-Backbone interact. energy: 2.000 local terms energy: -128.575716 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 1.219 (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: 257 Temperature: 1.350000 Total energy: -490.529305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.529305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.459120 (E_RNA) where: Base-Base interactions energy: -365.420 where: short stacking energy: -138.079 Base-Backbone interact. energy: 0.412 local terms energy: -127.450829 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -614.158179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.158179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.373074 (E_RNA) where: Base-Base interactions energy: -446.735 where: short stacking energy: -170.739 Base-Backbone interact. energy: -0.000 local terms energy: -167.638264 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -49.698 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: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -612.869100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.869100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.123705 (E_RNA) where: Base-Base interactions energy: -447.730 where: short stacking energy: -171.095 Base-Backbone interact. energy: -0.002 local terms energy: -165.391278 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -600.592091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.592091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.800013 (E_RNA) where: Base-Base interactions energy: -440.353 where: short stacking energy: -172.130 Base-Backbone interact. energy: -0.001 local terms energy: -160.445759 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -50.238 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: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -593.743904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.743904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.453184 (E_RNA) where: Base-Base interactions energy: -434.889 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.239 local terms energy: -159.325474 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -583.807875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.807875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.686857 (E_RNA) where: Base-Base interactions energy: -439.743 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.240 local terms energy: -145.273515 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -537.031678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.031678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.100028 (E_RNA) where: Base-Base interactions energy: -401.431 where: short stacking energy: -152.210 Base-Backbone interact. energy: -0.893 local terms energy: -136.776288 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -534.549784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.549784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.288827 (E_RNA) where: Base-Base interactions energy: -395.547 where: short stacking energy: -142.068 Base-Backbone interact. energy: 0.149 local terms energy: -139.890820 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -477.279287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.279287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.372135 (E_RNA) where: Base-Base interactions energy: -343.751 where: short stacking energy: -130.326 Base-Backbone interact. energy: -1.402 local terms energy: -135.218403 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -519.640025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.640025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.241852 (E_RNA) where: Base-Base interactions energy: -391.101 where: short stacking energy: -145.838 Base-Backbone interact. energy: 0.464 local terms energy: -129.604136 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -503.098797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.098797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.920705 (E_RNA) where: Base-Base interactions energy: -375.600 where: short stacking energy: -144.709 Base-Backbone interact. energy: -0.152 local terms energy: -129.169110 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -622.090299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.090299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.372243 (E_RNA) where: Base-Base interactions energy: -454.700 where: short stacking energy: -176.516 Base-Backbone interact. energy: -0.000 local terms energy: -167.671573 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -51.515 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: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -606.940195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.940195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.129223 (E_RNA) where: Base-Base interactions energy: -440.826 where: short stacking energy: -169.737 Base-Backbone interact. energy: -0.001 local terms energy: -166.302823 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -49.350 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: 259 Temperature: 1.000000 Total energy: -606.979339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.979339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.697151 (E_RNA) where: Base-Base interactions energy: -440.001 where: short stacking energy: -172.958 Base-Backbone interact. energy: -0.027 local terms energy: -167.669766 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -50.800 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: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -594.779318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.779318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.904877 (E_RNA) where: Base-Base interactions energy: -448.405 where: short stacking energy: -177.910 Base-Backbone interact. energy: -0.001 local terms energy: -147.095523 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -582.768527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.768527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.122811 (E_RNA) where: Base-Base interactions energy: -428.374 where: short stacking energy: -160.820 Base-Backbone interact. energy: -0.013 local terms energy: -154.735518 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -47.441 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: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -545.141332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.141332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.397320 (E_RNA) where: Base-Base interactions energy: -406.295 where: short stacking energy: -144.208 Base-Backbone interact. energy: 1.001 local terms energy: -140.103210 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -38.796 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: 259 Temperature: 1.200000 Total energy: -534.887970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.887970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.598938 (E_RNA) where: Base-Base interactions energy: -402.620 where: short stacking energy: -144.136 Base-Backbone interact. energy: -0.620 local terms energy: -132.358188 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -38.649 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: 259 Temperature: 1.250000 Total energy: -526.840562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.840562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.120303 (E_RNA) where: Base-Base interactions energy: -402.605 where: short stacking energy: -148.143 Base-Backbone interact. energy: 3.586 local terms energy: -128.101156 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -41.406 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: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -460.980182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.980182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.446336 (E_RNA) where: Base-Base interactions energy: -362.842 where: short stacking energy: -136.498 Base-Backbone interact. energy: 6.988 local terms energy: -107.592805 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -31.713 Dist. restrs. and SS energy: 2.466 (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: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -499.705510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.705510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.614222 (E_RNA) where: Base-Base interactions energy: -374.529 where: short stacking energy: -135.424 Base-Backbone interact. energy: 0.710 local terms energy: -128.794569 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 2.909 (S_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: 260 Temperature: 0.900000 Total energy: -621.680383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.680383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.962367 (E_RNA) where: Base-Base interactions energy: -446.115 where: short stacking energy: -173.640 Base-Backbone interact. energy: -0.612 local terms energy: -176.047421 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -53.365 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -605.914513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.914513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.228409 (E_RNA) where: Base-Base interactions energy: -451.154 where: short stacking energy: -176.316 Base-Backbone interact. energy: -0.001 local terms energy: -155.073617 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -597.150792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.150792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.496352 (E_RNA) where: Base-Base interactions energy: -437.716 where: short stacking energy: -173.004 Base-Backbone interact. energy: -0.001 local terms energy: -160.829188 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -595.700281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.700281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.863552 (E_RNA) where: Base-Base interactions energy: -440.237 where: short stacking energy: -167.819 Base-Backbone interact. energy: -0.042 local terms energy: -155.584172 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -554.250428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.250428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.586919 (E_RNA) where: Base-Base interactions energy: -411.471 where: short stacking energy: -151.439 Base-Backbone interact. energy: -0.745 local terms energy: -142.371432 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -577.741062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.741062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.175533 (E_RNA) where: Base-Base interactions energy: -428.068 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.009 local terms energy: -150.098516 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -51.854 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: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -535.653719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.653719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.302891 (E_RNA) where: Base-Base interactions energy: -402.219 where: short stacking energy: -144.952 Base-Backbone interact. energy: -0.827 local terms energy: -133.256088 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -38.943 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: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -495.954095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.954095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.040522 (E_RNA) where: Base-Base interactions energy: -375.931 where: short stacking energy: -132.987 Base-Backbone interact. energy: 3.006 local terms energy: -126.115977 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -497.416771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.416771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.984043 (E_RNA) where: Base-Base interactions energy: -374.960 where: short stacking energy: -143.634 Base-Backbone interact. energy: 7.038 local terms energy: -131.061466 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -446.434206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.434206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.367992 (E_RNA) where: Base-Base interactions energy: -320.284 where: short stacking energy: -117.133 Base-Backbone interact. energy: -0.505 local terms energy: -127.579097 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -34.013 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -629.289875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.289875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.561162 (E_RNA) where: Base-Base interactions energy: -461.093 where: short stacking energy: -175.922 Base-Backbone interact. energy: -0.000 local terms energy: -168.800511 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -611.346528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.346528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.616476 (E_RNA) where: Base-Base interactions energy: -450.232 where: short stacking energy: -172.935 Base-Backbone interact. energy: -0.041 local terms energy: -161.342888 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -50.616 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: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -598.468744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.468744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.555776 (E_RNA) where: Base-Base interactions energy: -433.625 where: short stacking energy: -167.226 Base-Backbone interact. energy: -0.002 local terms energy: -164.928761 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -596.606535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.606535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.005399 (E_RNA) where: Base-Base interactions energy: -435.280 where: short stacking energy: -166.027 Base-Backbone interact. energy: -0.497 local terms energy: -161.385388 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -550.035203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.035203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.723472 (E_RNA) where: Base-Base interactions energy: -404.856 where: short stacking energy: -146.390 Base-Backbone interact. energy: -0.975 local terms energy: -145.587424 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -582.784802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.784802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.467605 (E_RNA) where: Base-Base interactions energy: -432.604 where: short stacking energy: -170.654 Base-Backbone interact. energy: -0.014 local terms energy: -150.849585 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -50.417 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: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -530.742852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.742852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.486901 (E_RNA) where: Base-Base interactions energy: -384.164 where: short stacking energy: -151.752 Base-Backbone interact. energy: 2.226 local terms energy: -149.548914 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -42.311 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: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -500.019196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.019196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.692103 (E_RNA) where: Base-Base interactions energy: -392.137 where: short stacking energy: -142.143 Base-Backbone interact. energy: -1.479 local terms energy: -108.075273 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 1.673 (S_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: 261 Temperature: 1.300000 Total energy: -500.230156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.230156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.705223 (E_RNA) where: Base-Base interactions energy: -373.875 where: short stacking energy: -144.810 Base-Backbone interact. energy: -0.674 local terms energy: -128.155486 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 2.475 (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: 261 Temperature: 1.350000 Total energy: -434.057125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.057125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.203038 (E_RNA) where: Base-Base interactions energy: -329.932 where: short stacking energy: -122.547 Base-Backbone interact. energy: -0.626 local terms energy: -112.645497 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -25.506 Dist. restrs. and SS energy: 9.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -613.430803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.430803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.732649 (E_RNA) where: Base-Base interactions energy: -456.420 where: short stacking energy: -177.155 Base-Backbone interact. energy: -0.291 local terms energy: -158.076971 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -51.864 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -604.781100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.781100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.965083 (E_RNA) where: Base-Base interactions energy: -437.324 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.577 local terms energy: -167.201110 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -603.695627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.695627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.095140 (E_RNA) where: Base-Base interactions energy: -438.119 where: short stacking energy: -170.580 Base-Backbone interact. energy: -0.010 local terms energy: -165.966023 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -52.716 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: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -588.943584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.943584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.106475 (E_RNA) where: Base-Base interactions energy: -430.669 where: short stacking energy: -162.772 Base-Backbone interact. energy: -0.361 local terms energy: -158.076401 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -584.828290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.828290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.527903 (E_RNA) where: Base-Base interactions energy: -427.570 where: short stacking energy: -169.678 Base-Backbone interact. energy: -0.485 local terms energy: -157.472377 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -47.723 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: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -534.222866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.222866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.486489 (E_RNA) where: Base-Base interactions energy: -402.631 where: short stacking energy: -151.081 Base-Backbone interact. energy: 2.189 local terms energy: -134.044575 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -41.381 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: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -522.824300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.824300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.627672 (E_RNA) where: Base-Base interactions energy: -385.825 where: short stacking energy: -141.198 Base-Backbone interact. energy: -0.210 local terms energy: -137.592446 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -42.163 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -497.674492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.674492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.041710 (E_RNA) where: Base-Base interactions energy: -365.148 where: short stacking energy: -141.096 Base-Backbone interact. energy: -0.521 local terms energy: -134.372079 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 2.367 (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: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -500.898803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.898803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.025296 (E_RNA) where: Base-Base interactions energy: -374.617 where: short stacking energy: -142.555 Base-Backbone interact. energy: -0.323 local terms energy: -127.085267 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -35.567 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -434.110631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.110631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.646763 (E_RNA) where: Base-Base interactions energy: -328.886 where: short stacking energy: -118.350 Base-Backbone interact. energy: 0.311 local terms energy: -112.072462 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: 6.536 (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: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -624.421754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.421754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.666314 (E_RNA) where: Base-Base interactions energy: -453.534 where: short stacking energy: -175.001 Base-Backbone interact. energy: -0.003 local terms energy: -171.129757 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -51.594 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: 263 Temperature: 0.950000 Total energy: -609.432215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.432215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.792995 (E_RNA) where: Base-Base interactions energy: -449.114 where: short stacking energy: -174.802 Base-Backbone interact. energy: -0.087 local terms energy: -160.592364 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -591.822054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.822054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.635753 (E_RNA) where: Base-Base interactions energy: -431.827 where: short stacking energy: -162.408 Base-Backbone interact. energy: -0.578 local terms energy: -160.230149 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -48.863 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: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -586.724503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.724503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.008899 (E_RNA) where: Base-Base interactions energy: -449.378 where: short stacking energy: -171.801 Base-Backbone interact. energy: -0.042 local terms energy: -137.588045 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -595.369052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.369052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.426820 (E_RNA) where: Base-Base interactions energy: -436.201 where: short stacking energy: -168.641 Base-Backbone interact. energy: -0.003 local terms energy: -159.223138 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -535.554615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.554615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.182025 (E_RNA) where: Base-Base interactions energy: -396.809 where: short stacking energy: -141.532 Base-Backbone interact. energy: 1.860 local terms energy: -141.233263 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -516.939039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.939039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.684965 (E_RNA) where: Base-Base interactions energy: -385.476 where: short stacking energy: -142.033 Base-Backbone interact. energy: -0.266 local terms energy: -131.943065 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -37.818 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: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -527.324927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.324927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.703663 (E_RNA) where: Base-Base interactions energy: -397.101 where: short stacking energy: -147.441 Base-Backbone interact. energy: 2.743 local terms energy: -133.346391 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -39.768 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: 263 Temperature: 1.300000 Total energy: -471.841737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.841737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.899735 (E_RNA) where: Base-Base interactions energy: -349.816 where: short stacking energy: -133.506 Base-Backbone interact. energy: -0.404 local terms energy: -128.679443 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -36.198 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: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -441.703216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.703216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.372454 (E_RNA) where: Base-Base interactions energy: -334.391 where: short stacking energy: -121.110 Base-Backbone interact. energy: -1.294 local terms energy: -109.686839 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -30.703 Dist. restrs. and SS energy: 3.669 (S_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: 264 Temperature: 0.900000 Total energy: -623.683208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.683208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.832452 (E_RNA) where: Base-Base interactions energy: -452.072 where: short stacking energy: -172.581 Base-Backbone interact. energy: -0.045 local terms energy: -172.046540 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -52.228 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -622.732224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.732224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.901346 (E_RNA) where: Base-Base interactions energy: -460.788 where: short stacking energy: -177.335 Base-Backbone interact. energy: -0.001 local terms energy: -162.113141 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -51.781 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -597.084868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.084868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.676696 (E_RNA) where: Base-Base interactions energy: -447.941 where: short stacking energy: -180.055 Base-Backbone interact. energy: -0.044 local terms energy: -149.691969 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -591.191009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.191009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.469007 (E_RNA) where: Base-Base interactions energy: -437.211 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.001 local terms energy: -154.827533 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -576.659302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.659302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.251822 (E_RNA) where: Base-Base interactions energy: -427.199 where: short stacking energy: -165.739 Base-Backbone interact. energy: -0.824 local terms energy: -149.228151 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -49.361 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: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -535.428658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.428658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.069523 (E_RNA) where: Base-Base interactions energy: -400.079 where: short stacking energy: -154.681 Base-Backbone interact. energy: 3.115 local terms energy: -139.317710 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -42.964 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -533.951973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.951973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.534761 (E_RNA) where: Base-Base interactions energy: -396.974 where: short stacking energy: -142.682 Base-Backbone interact. energy: -0.893 local terms energy: -136.667525 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -40.936 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: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -503.997358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.997358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.751743 (E_RNA) where: Base-Base interactions energy: -375.634 where: short stacking energy: -136.125 Base-Backbone interact. energy: -0.824 local terms energy: -128.740365 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -34.774 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -505.377448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.377448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.109522 (E_RNA) where: Base-Base interactions energy: -370.991 where: short stacking energy: -141.865 Base-Backbone interact. energy: -0.394 local terms energy: -135.724403 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 1.732 (S_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: 264 Temperature: 1.350000 Total energy: -419.467929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.467929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.712491 (E_RNA) where: Base-Base interactions energy: -313.379 where: short stacking energy: -114.200 Base-Backbone interact. energy: 2.789 local terms energy: -117.122295 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -28.137 Dist. restrs. and SS energy: 8.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -617.376521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.376521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.695289 (E_RNA) where: Base-Base interactions energy: -447.010 where: short stacking energy: -175.398 Base-Backbone interact. energy: -0.322 local terms energy: -170.362923 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -603.711467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.711467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.730224 (E_RNA) where: Base-Base interactions energy: -446.705 where: short stacking energy: -174.883 Base-Backbone interact. energy: -0.013 local terms energy: -157.012748 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -49.487 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: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -610.849284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.849284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.302881 (E_RNA) where: Base-Base interactions energy: -452.884 where: short stacking energy: -174.386 Base-Backbone interact. energy: -0.156 local terms energy: -158.263174 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -587.265629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.265629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.508661 (E_RNA) where: Base-Base interactions energy: -418.971 where: short stacking energy: -161.748 Base-Backbone interact. energy: -0.283 local terms energy: -168.521518 where: bonds (distance) C4'-P energy: -31.880 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -576.698533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.698533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.904921 (E_RNA) where: Base-Base interactions energy: -424.030 where: short stacking energy: -164.646 Base-Backbone interact. energy: -0.002 local terms energy: -152.873441 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -520.828759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.828759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.635810 (E_RNA) where: Base-Base interactions energy: -384.666 where: short stacking energy: -143.519 Base-Backbone interact. energy: -0.152 local terms energy: -139.817801 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -526.445313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.445313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.430388 (E_RNA) where: Base-Base interactions energy: -400.649 where: short stacking energy: -149.816 Base-Backbone interact. energy: -2.040 local terms energy: -126.741220 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -489.202182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.202182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.872734 (E_RNA) where: Base-Base interactions energy: -364.628 where: short stacking energy: -133.846 Base-Backbone interact. energy: 0.654 local terms energy: -128.899656 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 3.671 (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: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -502.589084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.589084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.562963 (E_RNA) where: Base-Base interactions energy: -377.105 where: short stacking energy: -141.501 Base-Backbone interact. energy: 3.140 local terms energy: -129.597061 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -399.578283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.578283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.134602 (E_RNA) where: Base-Base interactions energy: -296.142 where: short stacking energy: -98.685 Base-Backbone interact. energy: 1.046 local terms energy: -111.038555 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -27.706 Dist. restrs. and SS energy: 6.556 (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: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -620.112507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.112507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.341960 (E_RNA) where: Base-Base interactions energy: -450.511 where: short stacking energy: -173.318 Base-Backbone interact. energy: -0.289 local terms energy: -169.880280 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -605.752163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.752163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.083592 (E_RNA) where: Base-Base interactions energy: -444.742 where: short stacking energy: -175.992 Base-Backbone interact. energy: -0.000 local terms energy: -161.341595 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -51.242 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: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -597.982169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.982169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.113424 (E_RNA) where: Base-Base interactions energy: -444.725 where: short stacking energy: -173.509 Base-Backbone interact. energy: -0.001 local terms energy: -153.387449 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -47.842 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: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -595.058148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.058148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.197405 (E_RNA) where: Base-Base interactions energy: -437.763 where: short stacking energy: -170.992 Base-Backbone interact. energy: -0.157 local terms energy: -157.278072 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -49.723 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: 266 Temperature: 1.100000 Total energy: -581.604265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.604265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.918603 (E_RNA) where: Base-Base interactions energy: -437.351 where: short stacking energy: -169.387 Base-Backbone interact. energy: -0.124 local terms energy: -144.443075 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -45.387 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -524.740892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.740892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.760834 (E_RNA) where: Base-Base interactions energy: -389.364 where: short stacking energy: -142.635 Base-Backbone interact. energy: 1.168 local terms energy: -137.564894 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -38.260 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: 7, replica: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -517.187147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.187147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.132345 (E_RNA) where: Base-Base interactions energy: -387.487 where: short stacking energy: -148.965 Base-Backbone interact. energy: -0.888 local terms energy: -129.757039 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -489.722225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.722225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.402847 (E_RNA) where: Base-Base interactions energy: -362.958 where: short stacking energy: -124.587 Base-Backbone interact. energy: -0.645 local terms energy: -127.800312 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -34.008 Dist. restrs. and SS energy: 1.681 (S_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: 266 Temperature: 1.300000 Total energy: -397.689011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.689011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.149047 (E_RNA) where: Base-Base interactions energy: -300.422 where: short stacking energy: -106.409 Base-Backbone interact. energy: 0.353 local terms energy: -108.080228 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: 10.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -508.193481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.193481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.830737 (E_RNA) where: Base-Base interactions energy: -389.579 where: short stacking energy: -139.411 Base-Backbone interact. energy: 0.489 local terms energy: -119.740787 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -37.027 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: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -616.153583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.153583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.702259 (E_RNA) where: Base-Base interactions energy: -451.261 where: short stacking energy: -171.486 Base-Backbone interact. energy: -0.156 local terms energy: -165.285450 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -50.508 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: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -607.749043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.749043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.897531 (E_RNA) where: Base-Base interactions energy: -451.852 where: short stacking energy: -171.682 Base-Backbone interact. energy: -0.001 local terms energy: -156.044327 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -48.158 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: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -593.004973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.004973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.340211 (E_RNA) where: Base-Base interactions energy: -432.162 where: short stacking energy: -167.756 Base-Backbone interact. energy: -0.576 local terms energy: -160.602496 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -590.384875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.384875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.676295 (E_RNA) where: Base-Base interactions energy: -437.345 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.002 local terms energy: -153.328868 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -48.985 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: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -585.178537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.178537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.513898 (E_RNA) where: Base-Base interactions energy: -430.102 where: short stacking energy: -172.708 Base-Backbone interact. energy: -0.000 local terms energy: -156.596115 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -535.684829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.684829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.579403 (E_RNA) where: Base-Base interactions energy: -393.893 where: short stacking energy: -150.615 Base-Backbone interact. energy: 1.540 local terms energy: -144.226482 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -43.819 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -518.273097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.273097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.031595 (E_RNA) where: Base-Base interactions energy: -387.016 where: short stacking energy: -151.014 Base-Backbone interact. energy: -0.662 local terms energy: -133.354050 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 2.758 (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: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -499.763044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.763044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.904761 (E_RNA) where: Base-Base interactions energy: -373.093 where: short stacking energy: -146.560 Base-Backbone interact. energy: 0.376 local terms energy: -129.187986 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -418.519439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.519439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.728032 (E_RNA) where: Base-Base interactions energy: -316.538 where: short stacking energy: -108.951 Base-Backbone interact. energy: 0.285 local terms energy: -109.475489 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -28.323 Dist. restrs. and SS energy: 7.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -493.042892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.042892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.373376 (E_RNA) where: Base-Base interactions energy: -363.708 where: short stacking energy: -125.207 Base-Backbone interact. energy: 0.854 local terms energy: -131.519659 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -608.694581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.694581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.012088 (E_RNA) where: Base-Base interactions energy: -450.841 where: short stacking energy: -172.882 Base-Backbone interact. energy: -0.021 local terms energy: -158.375350 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -605.543865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.543865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.009380 (E_RNA) where: Base-Base interactions energy: -445.571 where: short stacking energy: -169.185 Base-Backbone interact. energy: -0.212 local terms energy: -160.226878 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -52.164 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -599.182428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.182428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.418246 (E_RNA) where: Base-Base interactions energy: -436.655 where: short stacking energy: -167.848 Base-Backbone interact. energy: -0.000 local terms energy: -162.763291 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -592.767388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.767388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.071545 (E_RNA) where: Base-Base interactions energy: -439.121 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.003 local terms energy: -153.946830 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -49.470 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: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -534.194763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.194763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.988159 (E_RNA) where: Base-Base interactions energy: -400.889 where: short stacking energy: -150.034 Base-Backbone interact. energy: -0.525 local terms energy: -135.573601 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 2.793 (S_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: 268 Temperature: 1.150000 Total energy: -579.511638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.511638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.969103 (E_RNA) where: Base-Base interactions energy: -427.588 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.159 local terms energy: -152.222606 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -50.670 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: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -500.575001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.575001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.267404 (E_RNA) where: Base-Base interactions energy: -372.778 where: short stacking energy: -132.984 Base-Backbone interact. energy: 1.933 local terms energy: -131.422509 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -39.430 Dist. restrs. and SS energy: 1.692 (S_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: 268 Temperature: 1.250000 Total energy: -517.150815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.150815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.796423 (E_RNA) where: Base-Base interactions energy: -385.713 where: short stacking energy: -140.452 Base-Backbone interact. energy: -0.061 local terms energy: -132.021813 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -38.001 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: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -512.651011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.651011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.965632 (E_RNA) where: Base-Base interactions energy: -382.471 where: short stacking energy: -138.625 Base-Backbone interact. energy: -0.397 local terms energy: -131.097828 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -39.324 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: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -406.891082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.891082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.154861 (E_RNA) where: Base-Base interactions energy: -307.726 where: short stacking energy: -123.142 Base-Backbone interact. energy: -0.936 local terms energy: -111.492734 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -29.639 Dist. restrs. and SS energy: 13.264 (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: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -607.087475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.087475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.490080 (E_RNA) where: Base-Base interactions energy: -450.802 where: short stacking energy: -173.486 Base-Backbone interact. energy: -0.001 local terms energy: -157.167567 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -599.795390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.795390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.947962 (E_RNA) where: Base-Base interactions energy: -445.669 where: short stacking energy: -175.193 Base-Backbone interact. energy: -0.122 local terms energy: -154.156339 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -601.829473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.829473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.932296 (E_RNA) where: Base-Base interactions energy: -441.632 where: short stacking energy: -166.826 Base-Backbone interact. energy: -0.001 local terms energy: -160.299738 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -597.159921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.159921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.276055 (E_RNA) where: Base-Base interactions energy: -441.322 where: short stacking energy: -173.332 Base-Backbone interact. energy: -0.002 local terms energy: -155.952114 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -556.645592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.645592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.591631 (E_RNA) where: Base-Base interactions energy: -411.683 where: short stacking energy: -154.786 Base-Backbone interact. energy: 1.004 local terms energy: -146.912065 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -586.167906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.167906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.278659 (E_RNA) where: Base-Base interactions energy: -429.817 where: short stacking energy: -160.413 Base-Backbone interact. energy: 0.540 local terms energy: -157.001146 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -488.671253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.671253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.086850 (E_RNA) where: Base-Base interactions energy: -370.448 where: short stacking energy: -129.062 Base-Backbone interact. energy: -0.927 local terms energy: -121.712005 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -29.160 Dist. restrs. and SS energy: 4.416 (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: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -534.490013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.490013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.225096 (E_RNA) where: Base-Base interactions energy: -403.797 where: short stacking energy: -145.738 Base-Backbone interact. energy: -0.735 local terms energy: -130.692998 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -39.241 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: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -493.775187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.775187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.743571 (E_RNA) where: Base-Base interactions energy: -376.078 where: short stacking energy: -134.509 Base-Backbone interact. energy: 0.735 local terms energy: -120.400582 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -393.045027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.045027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.749234 (E_RNA) where: Base-Base interactions energy: -304.371 where: short stacking energy: -119.363 Base-Backbone interact. energy: -0.388 local terms energy: -101.990275 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -27.896 Dist. restrs. and SS energy: 13.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -611.289662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.289662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.417413 (E_RNA) where: Base-Base interactions energy: -453.408 where: short stacking energy: -174.633 Base-Backbone interact. energy: -0.001 local terms energy: -158.008590 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -610.720351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.720351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.947778 (E_RNA) where: Base-Base interactions energy: -442.842 where: short stacking energy: -175.708 Base-Backbone interact. energy: -0.041 local terms energy: -168.278376 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -603.728240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.728240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.052417 (E_RNA) where: Base-Base interactions energy: -446.529 where: short stacking energy: -174.943 Base-Backbone interact. energy: -0.002 local terms energy: -157.521974 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -593.152333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.152333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.652015 (E_RNA) where: Base-Base interactions energy: -442.587 where: short stacking energy: -171.242 Base-Backbone interact. energy: -0.002 local terms energy: -151.063189 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -589.764990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.764990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.853002 (E_RNA) where: Base-Base interactions energy: -425.861 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.011 local terms energy: -163.981234 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -549.181622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.181622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.476796 (E_RNA) where: Base-Base interactions energy: -391.114 where: short stacking energy: -160.048 Base-Backbone interact. energy: -0.666 local terms energy: -158.696924 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -530.604064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.604064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.028189 (E_RNA) where: Base-Base interactions energy: -396.075 where: short stacking energy: -146.899 Base-Backbone interact. energy: 0.154 local terms energy: -135.107081 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -490.704380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.704380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.659727 (E_RNA) where: Base-Base interactions energy: -362.326 where: short stacking energy: -135.941 Base-Backbone interact. energy: -0.940 local terms energy: -131.394049 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -497.524652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.524652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.028006 (E_RNA) where: Base-Base interactions energy: -371.265 where: short stacking energy: -135.829 Base-Backbone interact. energy: -0.784 local terms energy: -129.979129 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -38.419 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -410.486079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.486079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.160405 (E_RNA) where: Base-Base interactions energy: -310.430 where: short stacking energy: -120.327 Base-Backbone interact. energy: 2.772 local terms energy: -118.503018 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -25.682 Dist. restrs. and SS energy: 15.674 (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: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -614.584683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.584683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.839345 (E_RNA) where: Base-Base interactions energy: -456.465 where: short stacking energy: -177.886 Base-Backbone interact. energy: -0.001 local terms energy: -158.373532 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -610.097498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.097498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.228310 (E_RNA) where: Base-Base interactions energy: -446.506 where: short stacking energy: -170.842 Base-Backbone interact. energy: -0.002 local terms energy: -163.720682 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -603.753363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.753363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.391128 (E_RNA) where: Base-Base interactions energy: -444.473 where: short stacking energy: -174.261 Base-Backbone interact. energy: -0.582 local terms energy: -159.335991 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -591.596672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.596672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.923527 (E_RNA) where: Base-Base interactions energy: -430.609 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.002 local terms energy: -161.312363 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -583.462919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.462919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.808460 (E_RNA) where: Base-Base interactions energy: -427.808 where: short stacking energy: -160.694 Base-Backbone interact. energy: -0.435 local terms energy: -155.566088 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -48.198 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: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -545.854131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.854131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.103825 (E_RNA) where: Base-Base interactions energy: -405.498 where: short stacking energy: -150.836 Base-Backbone interact. energy: -0.038 local terms energy: -140.567882 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -541.511971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.511971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.848782 (E_RNA) where: Base-Base interactions energy: -405.297 where: short stacking energy: -156.125 Base-Backbone interact. energy: 1.712 local terms energy: -138.263836 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -40.076 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: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -522.463644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.463644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.082006 (E_RNA) where: Base-Base interactions energy: -393.538 where: short stacking energy: -142.706 Base-Backbone interact. energy: 0.638 local terms energy: -130.182425 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -469.457530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.457530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.831246 (E_RNA) where: Base-Base interactions energy: -352.023 where: short stacking energy: -123.914 Base-Backbone interact. energy: 1.517 local terms energy: -120.324428 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -36.001 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: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -423.914216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.914216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.766877 (E_RNA) where: Base-Base interactions energy: -315.841 where: short stacking energy: -119.315 Base-Backbone interact. energy: 0.531 local terms energy: -121.456637 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -32.874 Dist. restrs. and SS energy: 12.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -622.138974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.138974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.378570 (E_RNA) where: Base-Base interactions energy: -449.139 where: short stacking energy: -175.232 Base-Backbone interact. energy: -0.001 local terms energy: -173.239177 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -614.205954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.205954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.410285 (E_RNA) where: Base-Base interactions energy: -448.672 where: short stacking energy: -176.057 Base-Backbone interact. energy: -0.002 local terms energy: -165.736376 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -51.129 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: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -612.673206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.673206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.942718 (E_RNA) where: Base-Base interactions energy: -445.974 where: short stacking energy: -172.665 Base-Backbone interact. energy: -0.000 local terms energy: -166.968195 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -585.176540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.176540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.851361 (E_RNA) where: Base-Base interactions energy: -438.984 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.044 local terms energy: -146.823718 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -545.368031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.368031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.754350 (E_RNA) where: Base-Base interactions energy: -406.277 where: short stacking energy: -151.613 Base-Backbone interact. energy: 0.478 local terms energy: -139.955987 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -585.104226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.104226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.212677 (E_RNA) where: Base-Base interactions energy: -428.256 where: short stacking energy: -163.763 Base-Backbone interact. energy: -0.180 local terms energy: -157.184637 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -527.302260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.302260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.473269 (E_RNA) where: Base-Base interactions energy: -387.437 where: short stacking energy: -142.434 Base-Backbone interact. energy: -1.289 local terms energy: -138.747312 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -528.223032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.223032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.944699 (E_RNA) where: Base-Base interactions energy: -395.619 where: short stacking energy: -149.407 Base-Backbone interact. energy: 4.791 local terms energy: -138.116297 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -41.241 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: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -479.979261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.979261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.870022 (E_RNA) where: Base-Base interactions energy: -357.710 where: short stacking energy: -132.111 Base-Backbone interact. energy: -0.816 local terms energy: -123.343683 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -410.055139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.055139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.912001 (E_RNA) where: Base-Base interactions energy: -312.195 where: short stacking energy: -119.271 Base-Backbone interact. energy: 1.937 local terms energy: -107.654477 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: 7.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -614.195186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.195186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.788900 (E_RNA) where: Base-Base interactions energy: -447.599 where: short stacking energy: -173.255 Base-Backbone interact. energy: -0.003 local terms energy: -167.186799 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -609.354068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.354068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.730462 (E_RNA) where: Base-Base interactions energy: -444.462 where: short stacking energy: -175.201 Base-Backbone interact. energy: -0.003 local terms energy: -165.264564 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -609.449132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.449132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.668851 (E_RNA) where: Base-Base interactions energy: -448.221 where: short stacking energy: -172.530 Base-Backbone interact. energy: -0.002 local terms energy: -161.445651 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -51.061 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: 273 Temperature: 1.050000 Total energy: -592.269534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.269534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.635670 (E_RNA) where: Base-Base interactions energy: -433.435 where: short stacking energy: -168.216 Base-Backbone interact. energy: -0.003 local terms energy: -159.198085 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -51.673 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: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -551.532532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.532532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.988367 (E_RNA) where: Base-Base interactions energy: -403.573 where: short stacking energy: -148.904 Base-Backbone interact. energy: 1.053 local terms energy: -149.468568 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -580.894995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.894995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.330491 (E_RNA) where: Base-Base interactions energy: -427.776 where: short stacking energy: -167.098 Base-Backbone interact. energy: -0.001 local terms energy: -153.553942 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -50.018 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: 273 Temperature: 1.200000 Total energy: -537.579362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.579362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.147350 (E_RNA) where: Base-Base interactions energy: -408.415 where: short stacking energy: -152.415 Base-Backbone interact. energy: -1.543 local terms energy: -128.189435 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -36.442 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: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -520.998941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.998941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.573764 (E_RNA) where: Base-Base interactions energy: -384.793 where: short stacking energy: -138.790 Base-Backbone interact. energy: 5.078 local terms energy: -141.859666 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -37.238 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: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -489.579388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.579388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.140858 (E_RNA) where: Base-Base interactions energy: -355.073 where: short stacking energy: -127.858 Base-Backbone interact. energy: -0.381 local terms energy: -135.687495 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -36.694 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: 273 Temperature: 1.350000 Total energy: -396.953691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.953691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.019447 (E_RNA) where: Base-Base interactions energy: -300.277 where: short stacking energy: -108.512 Base-Backbone interact. energy: 0.520 local terms energy: -108.263340 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -23.047 Dist. restrs. and SS energy: 11.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -613.484441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.484441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.836918 (E_RNA) where: Base-Base interactions energy: -447.959 where: short stacking energy: -175.059 Base-Backbone interact. energy: -0.004 local terms energy: -165.873268 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -614.242980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.242980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.399456 (E_RNA) where: Base-Base interactions energy: -456.278 where: short stacking energy: -174.671 Base-Backbone interact. energy: -0.281 local terms energy: -157.840389 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -48.547 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: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -597.313554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.313554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.339411 (E_RNA) where: Base-Base interactions energy: -449.118 where: short stacking energy: -168.929 Base-Backbone interact. energy: -0.255 local terms energy: -147.965869 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -49.113 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -595.504821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.504821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.724144 (E_RNA) where: Base-Base interactions energy: -447.959 where: short stacking energy: -173.988 Base-Backbone interact. energy: 0.043 local terms energy: -147.808195 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -49.201 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: 274 Temperature: 1.100000 Total energy: -601.972785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.972785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.292003 (E_RNA) where: Base-Base interactions energy: -445.810 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.241 local terms energy: -156.240705 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -50.001 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: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -537.866704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.866704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.779820 (E_RNA) where: Base-Base interactions energy: -405.681 where: short stacking energy: -150.500 Base-Backbone interact. energy: 1.092 local terms energy: -134.189975 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -547.096968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.096968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.520935 (E_RNA) where: Base-Base interactions energy: -405.829 where: short stacking energy: -145.343 Base-Backbone interact. energy: -0.018 local terms energy: -141.674705 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -525.152905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.152905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.821928 (E_RNA) where: Base-Base interactions energy: -390.383 where: short stacking energy: -137.168 Base-Backbone interact. energy: -0.742 local terms energy: -134.697048 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -502.232556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.232556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.716770 (E_RNA) where: Base-Base interactions energy: -387.646 where: short stacking energy: -139.985 Base-Backbone interact. energy: 4.619 local terms energy: -119.690431 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -37.241 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: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -412.318135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.318135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.900690 (E_RNA) where: Base-Base interactions energy: -317.317 where: short stacking energy: -109.720 Base-Backbone interact. energy: -2.072 local terms energy: -105.149967 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -24.380 Dist. restrs. and SS energy: 11.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -617.677681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.677681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.864554 (E_RNA) where: Base-Base interactions energy: -446.850 where: short stacking energy: -169.640 Base-Backbone interact. energy: -0.000 local terms energy: -171.013894 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -51.426 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: 275 Temperature: 0.950000 Total energy: -605.136279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.136279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.477602 (E_RNA) where: Base-Base interactions energy: -455.684 where: short stacking energy: -177.406 Base-Backbone interact. energy: -0.001 local terms energy: -149.792787 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -602.961578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.961578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.260482 (E_RNA) where: Base-Base interactions energy: -452.415 where: short stacking energy: -172.104 Base-Backbone interact. energy: -0.240 local terms energy: -150.605328 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -50.416 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: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -601.058445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.058445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.302759 (E_RNA) where: Base-Base interactions energy: -431.789 where: short stacking energy: -163.651 Base-Backbone interact. energy: -0.001 local terms energy: -169.514485 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -582.407178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.407178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.404669 (E_RNA) where: Base-Base interactions energy: -428.863 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.290 local terms energy: -154.251189 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -51.090 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: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -543.929746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.929746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.517202 (E_RNA) where: Base-Base interactions energy: -414.086 where: short stacking energy: -153.769 Base-Backbone interact. energy: -0.386 local terms energy: -130.045283 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -42.197 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: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -529.846129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.846129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.644353 (E_RNA) where: Base-Base interactions energy: -392.111 where: short stacking energy: -144.603 Base-Backbone interact. energy: -0.302 local terms energy: -138.231478 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -504.230444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.230444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.069912 (E_RNA) where: Base-Base interactions energy: -379.150 where: short stacking energy: -146.268 Base-Backbone interact. energy: 0.522 local terms energy: -127.442695 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -495.750197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.750197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.813024 (E_RNA) where: Base-Base interactions energy: -368.621 where: short stacking energy: -133.452 Base-Backbone interact. energy: -1.966 local terms energy: -126.226174 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -375.698552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.698552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.219345 (E_RNA) where: Base-Base interactions energy: -282.947 where: short stacking energy: -94.889 Base-Backbone interact. energy: 2.167 local terms energy: -109.388348 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -24.309 Dist. restrs. and SS energy: 12.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.949 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -618.503741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.503741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.552114 (E_RNA) where: Base-Base interactions energy: -461.998 where: short stacking energy: -176.096 Base-Backbone interact. energy: -0.001 local terms energy: -156.553597 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -606.559724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.559724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.850768 (E_RNA) where: Base-Base interactions energy: -441.804 where: short stacking energy: -173.857 Base-Backbone interact. energy: -0.158 local terms energy: -164.889472 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -598.627399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.627399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.122248 (E_RNA) where: Base-Base interactions energy: -453.024 where: short stacking energy: -177.479 Base-Backbone interact. energy: -0.000 local terms energy: -146.097605 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -587.261360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.261360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.350645 (E_RNA) where: Base-Base interactions energy: -442.838 where: short stacking energy: -168.742 Base-Backbone interact. energy: -0.001 local terms energy: -145.294525 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -583.808489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.808489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.631441 (E_RNA) where: Base-Base interactions energy: -425.405 where: short stacking energy: -164.504 Base-Backbone interact. energy: -0.001 local terms energy: -159.225698 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -51.654 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: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -549.361935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.361935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.745039 (E_RNA) where: Base-Base interactions energy: -412.164 where: short stacking energy: -157.537 Base-Backbone interact. energy: 3.428 local terms energy: -141.009265 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -41.064 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: 276 Temperature: 1.200000 Total energy: -537.430736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.430736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.538102 (E_RNA) where: Base-Base interactions energy: -393.052 where: short stacking energy: -144.938 Base-Backbone interact. energy: -1.109 local terms energy: -144.377179 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 1.107 (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: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -526.861515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.861515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.752947 (E_RNA) where: Base-Base interactions energy: -387.307 where: short stacking energy: -136.375 Base-Backbone interact. energy: 0.129 local terms energy: -140.574925 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -496.830986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.830986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.085527 (E_RNA) where: Base-Base interactions energy: -373.695 where: short stacking energy: -141.282 Base-Backbone interact. energy: 2.420 local terms energy: -126.810559 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -408.492353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.492353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.169061 (E_RNA) where: Base-Base interactions energy: -304.700 where: short stacking energy: -101.843 Base-Backbone interact. energy: -0.608 local terms energy: -110.860663 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -27.751 Dist. restrs. and SS energy: 7.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -610.563833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.563833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.639835 (E_RNA) where: Base-Base interactions energy: -451.324 where: short stacking energy: -168.565 Base-Backbone interact. energy: -0.003 local terms energy: -160.291198 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -611.884475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.884475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.968320 (E_RNA) where: Base-Base interactions energy: -448.388 where: short stacking energy: -172.187 Base-Backbone interact. energy: -0.001 local terms energy: -163.579839 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -48.920 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: 277 Temperature: 1.000000 Total energy: -602.364286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.364286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.850907 (E_RNA) where: Base-Base interactions energy: -438.401 where: short stacking energy: -170.056 Base-Backbone interact. energy: -0.001 local terms energy: -164.448561 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -591.094225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.094225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.410931 (E_RNA) where: Base-Base interactions energy: -442.930 where: short stacking energy: -173.602 Base-Backbone interact. energy: -0.815 local terms energy: -149.069635 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -588.623847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.623847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.887966 (E_RNA) where: Base-Base interactions energy: -431.530 where: short stacking energy: -165.925 Base-Backbone interact. energy: -0.000 local terms energy: -157.357536 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -47.270 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: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -522.947274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.947274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.712793 (E_RNA) where: Base-Base interactions energy: -397.293 where: short stacking energy: -144.609 Base-Backbone interact. energy: -1.810 local terms energy: -124.610107 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -537.482858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.482858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.144374 (E_RNA) where: Base-Base interactions energy: -398.099 where: short stacking energy: -149.512 Base-Backbone interact. energy: -0.330 local terms energy: -139.714998 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -508.574109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.574109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.733243 (E_RNA) where: Base-Base interactions energy: -383.696 where: short stacking energy: -144.003 Base-Backbone interact. energy: -0.832 local terms energy: -125.206036 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -504.828703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.828703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.057796 (E_RNA) where: Base-Base interactions energy: -375.842 where: short stacking energy: -137.393 Base-Backbone interact. energy: 0.805 local terms energy: -131.020740 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -38.664 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: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -397.602246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.602246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.277658 (E_RNA) where: Base-Base interactions energy: -294.718 where: short stacking energy: -104.802 Base-Backbone interact. energy: 0.679 local terms energy: -111.239198 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -25.203 Dist. restrs. and SS energy: 7.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -618.439275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.439275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.933055 (E_RNA) where: Base-Base interactions energy: -450.756 where: short stacking energy: -177.332 Base-Backbone interact. energy: -0.002 local terms energy: -168.175038 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -51.937 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: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -602.292142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.292142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.617222 (E_RNA) where: Base-Base interactions energy: -440.064 where: short stacking energy: -173.119 Base-Backbone interact. energy: -0.004 local terms energy: -162.549097 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -595.561009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.561009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.070945 (E_RNA) where: Base-Base interactions energy: -443.202 where: short stacking energy: -173.496 Base-Backbone interact. energy: -0.180 local terms energy: -152.688743 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -47.667 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: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -593.369578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.369578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.824502 (E_RNA) where: Base-Base interactions energy: -433.784 where: short stacking energy: -168.616 Base-Backbone interact. energy: -0.003 local terms energy: -160.037139 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -592.032811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.032811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.997942 (E_RNA) where: Base-Base interactions energy: -433.553 where: short stacking energy: -171.480 Base-Backbone interact. energy: 0.629 local terms energy: -160.074248 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -528.425024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.425024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.942182 (E_RNA) where: Base-Base interactions energy: -405.805 where: short stacking energy: -148.215 Base-Backbone interact. energy: -0.295 local terms energy: -127.842898 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 5.517 (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: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -536.369798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.369798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.730222 (E_RNA) where: Base-Base interactions energy: -399.743 where: short stacking energy: -152.130 Base-Backbone interact. energy: -0.861 local terms energy: -136.126046 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -41.504 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -524.306210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.306210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.799727 (E_RNA) where: Base-Base interactions energy: -395.812 where: short stacking energy: -148.844 Base-Backbone interact. energy: -1.024 local terms energy: -127.963446 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -488.176473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.176473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.441359 (E_RNA) where: Base-Base interactions energy: -371.036 where: short stacking energy: -136.082 Base-Backbone interact. energy: 2.874 local terms energy: -121.279328 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -397.356222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.356222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.567865 (E_RNA) where: Base-Base interactions energy: -307.699 where: short stacking energy: -104.414 Base-Backbone interact. energy: -0.167 local terms energy: -101.701992 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -29.313 Dist. restrs. and SS energy: 12.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -618.393367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.393367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.646970 (E_RNA) where: Base-Base interactions energy: -452.179 where: short stacking energy: -179.487 Base-Backbone interact. energy: -0.001 local terms energy: -166.772204 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -608.254670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.254670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.375186 (E_RNA) where: Base-Base interactions energy: -450.799 where: short stacking energy: -170.491 Base-Backbone interact. energy: -0.130 local terms energy: -157.446067 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -597.613776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.613776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.695476 (E_RNA) where: Base-Base interactions energy: -437.556 where: short stacking energy: -169.773 Base-Backbone interact. energy: -0.017 local terms energy: -160.122053 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -594.413939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.413939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.610612 (E_RNA) where: Base-Base interactions energy: -448.882 where: short stacking energy: -178.239 Base-Backbone interact. energy: -0.123 local terms energy: -145.606182 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -50.986 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: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -592.930052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.930052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.468910 (E_RNA) where: Base-Base interactions energy: -435.770 where: short stacking energy: -167.177 Base-Backbone interact. energy: -0.000 local terms energy: -157.698977 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -49.860 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: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -535.939022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.939022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.532126 (E_RNA) where: Base-Base interactions energy: -394.567 where: short stacking energy: -148.716 Base-Backbone interact. energy: -0.090 local terms energy: -141.875116 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -41.796 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: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -523.304420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.304420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.874712 (E_RNA) where: Base-Base interactions energy: -393.691 where: short stacking energy: -147.338 Base-Backbone interact. energy: -1.522 local terms energy: -128.661734 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -40.052 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: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -512.800743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.800743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.150940 (E_RNA) where: Base-Base interactions energy: -370.696 where: short stacking energy: -144.007 Base-Backbone interact. energy: -1.488 local terms energy: -142.966839 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -506.125487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.125487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.912363 (E_RNA) where: Base-Base interactions energy: -383.074 where: short stacking energy: -133.675 Base-Backbone interact. energy: -0.617 local terms energy: -123.221424 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -35.211 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: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -389.114559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.114559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.423146 (E_RNA) where: Base-Base interactions energy: -307.016 where: short stacking energy: -107.061 Base-Backbone interact. energy: 3.190 local terms energy: -96.596682 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -27.530 Dist. restrs. and SS energy: 11.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -613.726670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.726670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.818174 (E_RNA) where: Base-Base interactions energy: -452.872 where: short stacking energy: -172.705 Base-Backbone interact. energy: -0.001 local terms energy: -160.986312 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -606.155864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.155864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.378066 (E_RNA) where: Base-Base interactions energy: -448.058 where: short stacking energy: -173.380 Base-Backbone interact. energy: -0.005 local terms energy: -158.315343 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -604.316874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.316874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.333390 (E_RNA) where: Base-Base interactions energy: -440.250 where: short stacking energy: -169.718 Base-Backbone interact. energy: -0.160 local terms energy: -163.923965 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -596.374873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.374873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.761153 (E_RNA) where: Base-Base interactions energy: -443.167 where: short stacking energy: -175.633 Base-Backbone interact. energy: -0.587 local terms energy: -153.007271 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -560.072653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.072653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.014102 (E_RNA) where: Base-Base interactions energy: -404.615 where: short stacking energy: -153.285 Base-Backbone interact. energy: -0.183 local terms energy: -156.216207 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -43.980 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -586.301529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.301529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.705562 (E_RNA) where: Base-Base interactions energy: -432.563 where: short stacking energy: -166.662 Base-Backbone interact. energy: -0.127 local terms energy: -154.015656 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -47.902 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: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -528.104905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.104905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.773353 (E_RNA) where: Base-Base interactions energy: -395.920 where: short stacking energy: -148.781 Base-Backbone interact. energy: -0.321 local terms energy: -133.532578 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -512.180199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.180199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.023593 (E_RNA) where: Base-Base interactions energy: -379.666 where: short stacking energy: -132.471 Base-Backbone interact. energy: -0.336 local terms energy: -133.022412 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -35.641 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: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -505.480592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.480592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.947038 (E_RNA) where: Base-Base interactions energy: -381.974 where: short stacking energy: -141.707 Base-Backbone interact. energy: -0.325 local terms energy: -126.401417 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -393.171404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.171404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.130379 (E_RNA) where: Base-Base interactions energy: -297.383 where: short stacking energy: -101.714 Base-Backbone interact. energy: 4.914 local terms energy: -110.661585 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -31.433 Dist. restrs. and SS energy: 9.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -608.192821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.192821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.375291 (E_RNA) where: Base-Base interactions energy: -440.067 where: short stacking energy: -173.009 Base-Backbone interact. energy: -0.000 local terms energy: -168.307436 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -48.419 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: 281 Temperature: 0.950000 Total energy: -614.241988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.241988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.019391 (E_RNA) where: Base-Base interactions energy: -451.176 where: short stacking energy: -172.458 Base-Backbone interact. energy: -0.003 local terms energy: -163.839867 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -51.683 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -598.621444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.621444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.958977 (E_RNA) where: Base-Base interactions energy: -439.008 where: short stacking energy: -166.249 Base-Backbone interact. energy: -0.001 local terms energy: -159.949436 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -598.830298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.830298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.467744 (E_RNA) where: Base-Base interactions energy: -435.310 where: short stacking energy: -169.029 Base-Backbone interact. energy: -0.001 local terms energy: -164.156931 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -48.611 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: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -556.185925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.185925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.282780 (E_RNA) where: Base-Base interactions energy: -413.555 where: short stacking energy: -155.867 Base-Backbone interact. energy: -0.126 local terms energy: -142.602434 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -39.269 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: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -589.957940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.957940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.562268 (E_RNA) where: Base-Base interactions energy: -438.934 where: short stacking energy: -171.271 Base-Backbone interact. energy: -0.472 local terms energy: -151.156018 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -47.897 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: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -531.521016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.521016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.088993 (E_RNA) where: Base-Base interactions energy: -409.138 where: short stacking energy: -148.523 Base-Backbone interact. energy: -0.970 local terms energy: -121.980936 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -39.402 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: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -525.573869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.573869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.609204 (E_RNA) where: Base-Base interactions energy: -387.314 where: short stacking energy: -141.225 Base-Backbone interact. energy: -0.899 local terms energy: -139.742719 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -511.781376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.781376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.091073 (E_RNA) where: Base-Base interactions energy: -394.776 where: short stacking energy: -150.674 Base-Backbone interact. energy: -0.671 local terms energy: -116.644289 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -39.770 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: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -404.880062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.880062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.731556 (E_RNA) where: Base-Base interactions energy: -306.489 where: short stacking energy: -110.364 Base-Backbone interact. energy: 0.196 local terms energy: -109.438554 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -27.570 Dist. restrs. and SS energy: 10.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -611.500353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.500353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.756644 (E_RNA) where: Base-Base interactions energy: -449.033 where: short stacking energy: -174.979 Base-Backbone interact. energy: -0.002 local terms energy: -162.721829 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -49.582 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: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -606.802900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.802900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.203210 (E_RNA) where: Base-Base interactions energy: -437.555 where: short stacking energy: -166.339 Base-Backbone interact. energy: -0.156 local terms energy: -169.492325 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -52.149 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: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -600.711094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.711094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.055611 (E_RNA) where: Base-Base interactions energy: -448.224 where: short stacking energy: -168.309 Base-Backbone interact. energy: -0.001 local terms energy: -153.061851 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -597.346956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.346956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.601553 (E_RNA) where: Base-Base interactions energy: -436.952 where: short stacking energy: -167.914 Base-Backbone interact. energy: -0.019 local terms energy: -160.629876 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -591.827703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.827703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.665573 (E_RNA) where: Base-Base interactions energy: -425.570 where: short stacking energy: -166.368 Base-Backbone interact. energy: -0.006 local terms energy: -167.089049 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -49.898 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: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -548.994553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.994553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.472355 (E_RNA) where: Base-Base interactions energy: -407.273 where: short stacking energy: -153.704 Base-Backbone interact. energy: -0.018 local terms energy: -142.180811 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -522.492031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.492031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.280617 (E_RNA) where: Base-Base interactions energy: -386.807 where: short stacking energy: -142.719 Base-Backbone interact. energy: -0.820 local terms energy: -138.654030 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -522.034407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.034407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.408607 (E_RNA) where: Base-Base interactions energy: -380.876 where: short stacking energy: -137.449 Base-Backbone interact. energy: -0.822 local terms energy: -140.710184 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -499.364230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.364230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.798587 (E_RNA) where: Base-Base interactions energy: -380.441 where: short stacking energy: -141.799 Base-Backbone interact. energy: -1.025 local terms energy: -119.332402 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -34.976 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -386.151351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.151351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.099911 (E_RNA) where: Base-Base interactions energy: -287.513 where: short stacking energy: -102.259 Base-Backbone interact. energy: -1.524 local terms energy: -106.062568 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -6.882 tors. eta vs tors. theta energy: -30.347 Dist. restrs. and SS energy: 8.949 (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: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -612.087818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.087818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.233180 (E_RNA) where: Base-Base interactions energy: -446.868 where: short stacking energy: -174.429 Base-Backbone interact. energy: -0.042 local terms energy: -165.323548 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -609.035494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.035494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.123815 (E_RNA) where: Base-Base interactions energy: -446.731 where: short stacking energy: -174.435 Base-Backbone interact. energy: -0.123 local terms energy: -162.270262 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -51.918 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: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -607.742205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.742205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.815773 (E_RNA) where: Base-Base interactions energy: -446.009 where: short stacking energy: -174.631 Base-Backbone interact. energy: -0.001 local terms energy: -161.806436 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -50.722 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: 283 Temperature: 1.050000 Total energy: -598.905554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.905554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.712845 (E_RNA) where: Base-Base interactions energy: -443.055 where: short stacking energy: -171.111 Base-Backbone interact. energy: 1.504 local terms energy: -158.162519 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -50.127 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: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -590.698149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.698149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.729781 (E_RNA) where: Base-Base interactions energy: -434.907 where: short stacking energy: -170.533 Base-Backbone interact. energy: -0.044 local terms energy: -155.778263 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -544.489595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.489595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.355198 (E_RNA) where: Base-Base interactions energy: -410.954 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.153 local terms energy: -134.248161 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -524.332647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.332647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.582864 (E_RNA) where: Base-Base interactions energy: -394.277 where: short stacking energy: -146.275 Base-Backbone interact. energy: -0.250 local terms energy: -133.056463 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -523.175587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.175587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.644856 (E_RNA) where: Base-Base interactions energy: -394.460 where: short stacking energy: -143.401 Base-Backbone interact. energy: 1.048 local terms energy: -130.232387 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -38.732 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: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -510.724732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.724732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.717388 (E_RNA) where: Base-Base interactions energy: -380.351 where: short stacking energy: -146.902 Base-Backbone interact. energy: -1.036 local terms energy: -134.329996 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 4.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -396.178406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.178406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.468584 (E_RNA) where: Base-Base interactions energy: -295.022 where: short stacking energy: -116.791 Base-Backbone interact. energy: 0.256 local terms energy: -110.754998 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -28.292 Dist. restrs. and SS energy: 9.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -617.333421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.333421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.750264 (E_RNA) where: Base-Base interactions energy: -446.999 where: short stacking energy: -172.574 Base-Backbone interact. energy: -0.000 local terms energy: -170.750869 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -50.474 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: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -609.033725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.033725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.233722 (E_RNA) where: Base-Base interactions energy: -452.465 where: short stacking energy: -174.291 Base-Backbone interact. energy: -0.001 local terms energy: -156.766999 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -49.971 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: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -601.563662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.563662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.020678 (E_RNA) where: Base-Base interactions energy: -442.079 where: short stacking energy: -173.661 Base-Backbone interact. energy: -0.003 local terms energy: -159.938569 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -47.780 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: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -598.867213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.867213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.456664 (E_RNA) where: Base-Base interactions energy: -442.668 where: short stacking energy: -174.131 Base-Backbone interact. energy: -0.005 local terms energy: -156.784023 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -551.233892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.233892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.579085 (E_RNA) where: Base-Base interactions energy: -412.298 where: short stacking energy: -152.000 Base-Backbone interact. energy: -0.031 local terms energy: -139.249361 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -582.375750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.375750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.980981 (E_RNA) where: Base-Base interactions energy: -430.621 where: short stacking energy: -167.087 Base-Backbone interact. energy: -1.116 local terms energy: -151.244438 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -523.892979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.892979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.389341 (E_RNA) where: Base-Base interactions energy: -393.460 where: short stacking energy: -148.637 Base-Backbone interact. energy: -0.541 local terms energy: -130.388020 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -38.986 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: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -507.995443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.995443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.321889 (E_RNA) where: Base-Base interactions energy: -399.319 where: short stacking energy: -147.106 Base-Backbone interact. energy: -0.320 local terms energy: -108.683581 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -7.405 tors. eta vs tors. theta energy: -36.607 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: 284 Temperature: 1.300000 Total energy: -506.978455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.978455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.795207 (E_RNA) where: Base-Base interactions energy: -376.035 where: short stacking energy: -143.412 Base-Backbone interact. energy: -0.054 local terms energy: -132.705976 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 1.817 (S_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: 284 Temperature: 1.350000 Total energy: -396.121217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.121217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.903818 (E_RNA) where: Base-Base interactions energy: -295.875 where: short stacking energy: -112.641 Base-Backbone interact. energy: -1.117 local terms energy: -111.015051 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: 11.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -617.158442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.158442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.226186 (E_RNA) where: Base-Base interactions energy: -449.870 where: short stacking energy: -170.794 Base-Backbone interact. energy: -0.123 local terms energy: -167.322759 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -604.791003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.791003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.961111 (E_RNA) where: Base-Base interactions energy: -440.915 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.000 local terms energy: -164.046128 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -51.117 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: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -602.526923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.526923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.677087 (E_RNA) where: Base-Base interactions energy: -439.939 where: short stacking energy: -170.447 Base-Backbone interact. energy: -0.002 local terms energy: -163.643299 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -586.500993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.500993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.934386 (E_RNA) where: Base-Base interactions energy: -433.289 where: short stacking energy: -170.423 Base-Backbone interact. energy: -0.122 local terms energy: -153.523450 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -48.517 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: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -541.731810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.731810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.602615 (E_RNA) where: Base-Base interactions energy: -396.010 where: short stacking energy: -143.475 Base-Backbone interact. energy: -0.024 local terms energy: -146.568688 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -40.457 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: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -581.064269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.064269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.821259 (E_RNA) where: Base-Base interactions energy: -426.122 where: short stacking energy: -165.704 Base-Backbone interact. energy: -0.001 local terms energy: -155.698345 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -46.110 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: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -534.367358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.367358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.665319 (E_RNA) where: Base-Base interactions energy: -402.917 where: short stacking energy: -144.253 Base-Backbone interact. energy: 0.518 local terms energy: -132.266197 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -41.897 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -518.696885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.696885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.512718 (E_RNA) where: Base-Base interactions energy: -386.161 where: short stacking energy: -155.106 Base-Backbone interact. energy: 1.378 local terms energy: -137.729825 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -517.086097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.086097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.204453 (E_RNA) where: Base-Base interactions energy: -382.180 where: short stacking energy: -143.829 Base-Backbone interact. energy: 0.881 local terms energy: -136.905862 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -403.225411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.225411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.187399 (E_RNA) where: Base-Base interactions energy: -301.023 where: short stacking energy: -107.502 Base-Backbone interact. energy: -0.437 local terms energy: -115.727138 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -26.148 Dist. restrs. and SS energy: 13.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -618.601010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.601010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.801396 (E_RNA) where: Base-Base interactions energy: -450.686 where: short stacking energy: -168.582 Base-Backbone interact. energy: -0.042 local terms energy: -168.073507 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -52.328 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: 5 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -610.448985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.448985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.922242 (E_RNA) where: Base-Base interactions energy: -450.252 where: short stacking energy: -174.267 Base-Backbone interact. energy: -0.001 local terms energy: -161.655361 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -600.230722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.230722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.578939 (E_RNA) where: Base-Base interactions energy: -436.748 where: short stacking energy: -170.309 Base-Backbone interact. energy: -0.000 local terms energy: -163.830393 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -590.758807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.758807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.843583 (E_RNA) where: Base-Base interactions energy: -432.892 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.000 local terms energy: -158.614329 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -587.891277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.891277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.547215 (E_RNA) where: Base-Base interactions energy: -438.187 where: short stacking energy: -168.951 Base-Backbone interact. energy: -0.128 local terms energy: -150.231718 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -50.217 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: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -549.206495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.206495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.707407 (E_RNA) where: Base-Base interactions energy: -405.505 where: short stacking energy: -148.544 Base-Backbone interact. energy: 0.970 local terms energy: -145.172266 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -44.834 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: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -522.634255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.634255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.693442 (E_RNA) where: Base-Base interactions energy: -392.101 where: short stacking energy: -144.512 Base-Backbone interact. energy: -0.724 local terms energy: -131.867945 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -513.308804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.308804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.465774 (E_RNA) where: Base-Base interactions energy: -384.527 where: short stacking energy: -144.569 Base-Backbone interact. energy: 0.076 local terms energy: -130.015226 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -36.412 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: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -518.176910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.176910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.321393 (E_RNA) where: Base-Base interactions energy: -390.350 where: short stacking energy: -148.618 Base-Backbone interact. energy: -0.009 local terms energy: -128.961496 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -38.629 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: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -396.831153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.831153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.641089 (E_RNA) where: Base-Base interactions energy: -299.898 where: short stacking energy: -99.017 Base-Backbone interact. energy: 2.602 local terms energy: -105.344780 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -23.100 Dist. restrs. and SS energy: 5.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -614.933281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.933281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.974931 (E_RNA) where: Base-Base interactions energy: -454.494 where: short stacking energy: -178.525 Base-Backbone interact. energy: -0.042 local terms energy: -160.438885 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -602.106727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.106727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.410567 (E_RNA) where: Base-Base interactions energy: -440.189 where: short stacking energy: -167.168 Base-Backbone interact. energy: -0.024 local terms energy: -162.198226 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -606.676207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.676207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.939526 (E_RNA) where: Base-Base interactions energy: -444.934 where: short stacking energy: -170.397 Base-Backbone interact. energy: -0.240 local terms energy: -161.765077 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -49.689 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: 287 Temperature: 1.050000 Total energy: -598.040059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.040059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.214636 (E_RNA) where: Base-Base interactions energy: -444.668 where: short stacking energy: -173.998 Base-Backbone interact. energy: -0.003 local terms energy: -153.543963 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -48.640 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: 287 Temperature: 1.100000 Total energy: -586.696470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.696470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.241564 (E_RNA) where: Base-Base interactions energy: -435.722 where: short stacking energy: -165.521 Base-Backbone interact. energy: -0.001 local terms energy: -151.518308 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -530.605662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.605662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.596832 (E_RNA) where: Base-Base interactions energy: -388.068 where: short stacking energy: -148.951 Base-Backbone interact. energy: -0.644 local terms energy: -143.885062 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: 1.991 (S_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: 287 Temperature: 1.200000 Total energy: -540.090491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.090491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.144211 (E_RNA) where: Base-Base interactions energy: -412.482 where: short stacking energy: -149.821 Base-Backbone interact. energy: 3.196 local terms energy: -131.858310 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -42.202 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -502.403340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.403340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.059351 (E_RNA) where: Base-Base interactions energy: -372.851 where: short stacking energy: -141.690 Base-Backbone interact. energy: 0.251 local terms energy: -132.459321 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -35.394 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: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -519.335312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.335312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.196884 (E_RNA) where: Base-Base interactions energy: -399.869 where: short stacking energy: -150.372 Base-Backbone interact. energy: -0.865 local terms energy: -119.462550 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -34.611 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: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -419.246305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.246305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.247657 (E_RNA) where: Base-Base interactions energy: -315.344 where: short stacking energy: -105.717 Base-Backbone interact. energy: 1.149 local terms energy: -112.052943 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -30.909 Dist. restrs. and SS energy: 7.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -611.981116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.981116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.101833 (E_RNA) where: Base-Base interactions energy: -448.714 where: short stacking energy: -173.981 Base-Backbone interact. energy: -0.014 local terms energy: -163.373060 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -609.600247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.600247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.784830 (E_RNA) where: Base-Base interactions energy: -444.125 where: short stacking energy: -169.940 Base-Backbone interact. energy: -0.043 local terms energy: -165.616099 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -50.653 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: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -602.963754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.963754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.223947 (E_RNA) where: Base-Base interactions energy: -452.500 where: short stacking energy: -175.614 Base-Backbone interact. energy: -0.043 local terms energy: -150.681076 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -46.965 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: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -592.016606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.016606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.199256 (E_RNA) where: Base-Base interactions energy: -437.887 where: short stacking energy: -168.940 Base-Backbone interact. energy: -0.003 local terms energy: -154.913194 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -587.514362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.514362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.849236 (E_RNA) where: Base-Base interactions energy: -430.223 where: short stacking energy: -166.343 Base-Backbone interact. energy: -0.001 local terms energy: -157.624653 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -49.314 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: 288 Temperature: 1.150000 Total energy: -543.386931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.386931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.082688 (E_RNA) where: Base-Base interactions energy: -396.983 where: short stacking energy: -148.439 Base-Backbone interact. energy: -0.962 local terms energy: -147.136969 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -540.922340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.922340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.469622 (E_RNA) where: Base-Base interactions energy: -403.741 where: short stacking energy: -152.812 Base-Backbone interact. energy: -0.081 local terms energy: -137.647779 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -41.858 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: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -525.222085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.222085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.444659 (E_RNA) where: Base-Base interactions energy: -397.756 where: short stacking energy: -147.478 Base-Backbone interact. energy: 0.780 local terms energy: -129.468324 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 1.223 (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: 288 Temperature: 1.300000 Total energy: -512.112564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.112564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.878583 (E_RNA) where: Base-Base interactions energy: -380.003 where: short stacking energy: -137.878 Base-Backbone interact. energy: -2.861 local terms energy: -131.014946 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 1.766 (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: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -388.388580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.388580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.822815 (E_RNA) where: Base-Base interactions energy: -295.327 where: short stacking energy: -110.023 Base-Backbone interact. energy: 1.141 local terms energy: -106.636760 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -25.722 Dist. restrs. and SS energy: 12.434 (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: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -619.134920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.134920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.292186 (E_RNA) where: Base-Base interactions energy: -450.707 where: short stacking energy: -174.422 Base-Backbone interact. energy: -0.041 local terms energy: -168.544250 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -615.460061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.460061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.673624 (E_RNA) where: Base-Base interactions energy: -451.623 where: short stacking energy: -176.448 Base-Backbone interact. energy: -0.042 local terms energy: -164.009258 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -49.186 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: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -599.410635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.410635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.849376 (E_RNA) where: Base-Base interactions energy: -432.928 where: short stacking energy: -168.444 Base-Backbone interact. energy: -0.000 local terms energy: -166.921040 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -597.524513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.524513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.828473 (E_RNA) where: Base-Base interactions energy: -441.729 where: short stacking energy: -171.245 Base-Backbone interact. energy: -0.044 local terms energy: -156.933531 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -589.471851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.471851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.764982 (E_RNA) where: Base-Base interactions energy: -443.980 where: short stacking energy: -172.158 Base-Backbone interact. energy: -0.041 local terms energy: -145.743627 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -48.530 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: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -525.781453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.781453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.051978 (E_RNA) where: Base-Base interactions energy: -399.081 where: short stacking energy: -147.495 Base-Backbone interact. energy: 0.587 local terms energy: -128.557726 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -547.020729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.020729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.468377 (E_RNA) where: Base-Base interactions energy: -403.359 where: short stacking energy: -153.703 Base-Backbone interact. energy: -0.056 local terms energy: -144.053772 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -42.928 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -518.628594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.628594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.249612 (E_RNA) where: Base-Base interactions energy: -388.996 where: short stacking energy: -146.133 Base-Backbone interact. energy: 0.348 local terms energy: -131.255856 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -521.104906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.104906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.136838 (E_RNA) where: Base-Base interactions energy: -395.155 where: short stacking energy: -153.128 Base-Backbone interact. energy: -0.616 local terms energy: -126.365549 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -385.351815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.351815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.298605 (E_RNA) where: Base-Base interactions energy: -277.972 where: short stacking energy: -89.098 Base-Backbone interact. energy: 1.039 local terms energy: -117.366187 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -23.036 Dist. restrs. and SS energy: 8.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -610.651231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.651231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.997869 (E_RNA) where: Base-Base interactions energy: -439.480 where: short stacking energy: -172.015 Base-Backbone interact. energy: -0.001 local terms energy: -171.517479 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -613.791258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.791258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.908994 (E_RNA) where: Base-Base interactions energy: -445.319 where: short stacking energy: -169.802 Base-Backbone interact. energy: -0.041 local terms energy: -168.850373 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -601.087809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.087809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.451821 (E_RNA) where: Base-Base interactions energy: -441.212 where: short stacking energy: -173.827 Base-Backbone interact. energy: -0.671 local terms energy: -159.567996 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -589.254896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.254896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.244673 (E_RNA) where: Base-Base interactions energy: -431.848 where: short stacking energy: -163.227 Base-Backbone interact. energy: -0.004 local terms energy: -158.392235 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -590.365428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.365428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.448878 (E_RNA) where: Base-Base interactions energy: -430.484 where: short stacking energy: -168.505 Base-Backbone interact. energy: -0.003 local terms energy: -159.961548 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -540.505942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.505942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.559406 (E_RNA) where: Base-Base interactions energy: -406.250 where: short stacking energy: -142.403 Base-Backbone interact. energy: -0.300 local terms energy: -134.008778 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -544.312438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.312438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.996116 (E_RNA) where: Base-Base interactions energy: -405.669 where: short stacking energy: -148.014 Base-Backbone interact. energy: -0.065 local terms energy: -139.262111 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -514.223914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.223914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.000485 (E_RNA) where: Base-Base interactions energy: -394.029 where: short stacking energy: -149.448 Base-Backbone interact. energy: 0.179 local terms energy: -123.212403 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -521.935712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.935712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.043222 (E_RNA) where: Base-Base interactions energy: -383.719 where: short stacking energy: -138.808 Base-Backbone interact. energy: -0.285 local terms energy: -139.039689 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -42.920 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -393.328986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.328986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.402509 (E_RNA) where: Base-Base interactions energy: -288.412 where: short stacking energy: -104.658 Base-Backbone interact. energy: -0.397 local terms energy: -110.592566 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -23.882 Dist. restrs. and SS energy: 6.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -614.183530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.183530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.367728 (E_RNA) where: Base-Base interactions energy: -444.123 where: short stacking energy: -172.763 Base-Backbone interact. energy: -0.001 local terms energy: -170.244127 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -604.756837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.756837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.920551 (E_RNA) where: Base-Base interactions energy: -441.250 where: short stacking energy: -168.387 Base-Backbone interact. energy: -0.158 local terms energy: -163.512617 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -603.463903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.463903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.253737 (E_RNA) where: Base-Base interactions energy: -434.484 where: short stacking energy: -164.277 Base-Backbone interact. energy: -0.004 local terms energy: -169.765932 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -48.823 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: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -592.032018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.032018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.322172 (E_RNA) where: Base-Base interactions energy: -435.833 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.002 local terms energy: -156.486592 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -48.600 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: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -583.931832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.931832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.155309 (E_RNA) where: Base-Base interactions energy: -423.384 where: short stacking energy: -162.758 Base-Backbone interact. energy: -0.241 local terms energy: -160.529961 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -49.119 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: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -554.857288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.857288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.737524 (E_RNA) where: Base-Base interactions energy: -405.745 where: short stacking energy: -153.327 Base-Backbone interact. energy: -0.091 local terms energy: -149.901848 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -43.350 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: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -525.231181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.231181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.662208 (E_RNA) where: Base-Base interactions energy: -393.877 where: short stacking energy: -149.094 Base-Backbone interact. energy: -0.257 local terms energy: -132.528573 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -41.244 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -513.275447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.275447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.361374 (E_RNA) where: Base-Base interactions energy: -391.092 where: short stacking energy: -146.412 Base-Backbone interact. energy: -0.030 local terms energy: -127.239737 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -24.147 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 5.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -512.597317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.597317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.419263 (E_RNA) where: Base-Base interactions energy: -375.104 where: short stacking energy: -141.779 Base-Backbone interact. energy: -0.034 local terms energy: -139.292128 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -374.559107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.559107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.943796 (E_RNA) where: Base-Base interactions energy: -278.109 where: short stacking energy: -96.921 Base-Backbone interact. energy: -0.253 local terms energy: -102.582166 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -26.878 Dist. restrs. and SS energy: 6.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -610.825003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.825003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.048920 (E_RNA) where: Base-Base interactions energy: -445.948 where: short stacking energy: -173.006 Base-Backbone interact. energy: -0.002 local terms energy: -165.099371 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -49.958 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: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -615.374904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.374904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.564491 (E_RNA) where: Base-Base interactions energy: -450.400 where: short stacking energy: -173.225 Base-Backbone interact. energy: -0.001 local terms energy: -165.206951 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -601.148741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.148741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.687286 (E_RNA) where: Base-Base interactions energy: -439.199 where: short stacking energy: -167.930 Base-Backbone interact. energy: -0.122 local terms energy: -162.366632 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -50.800 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: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -593.808980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.808980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.125281 (E_RNA) where: Base-Base interactions energy: -440.126 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.289 local terms energy: -153.709959 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -589.196089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.196089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.622432 (E_RNA) where: Base-Base interactions energy: -436.317 where: short stacking energy: -163.931 Base-Backbone interact. energy: -0.001 local terms energy: -153.304742 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -50.824 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: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -545.283237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.283237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.594605 (E_RNA) where: Base-Base interactions energy: -408.980 where: short stacking energy: -156.133 Base-Backbone interact. energy: 0.102 local terms energy: -136.716128 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -524.963571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.963571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.343174 (E_RNA) where: Base-Base interactions energy: -395.410 where: short stacking energy: -146.764 Base-Backbone interact. energy: 5.390 local terms energy: -135.323061 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -510.505583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.505583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.596584 (E_RNA) where: Base-Base interactions energy: -378.661 where: short stacking energy: -141.295 Base-Backbone interact. energy: -1.359 local terms energy: -133.576287 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -505.010192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.010192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.682664 (E_RNA) where: Base-Base interactions energy: -382.392 where: short stacking energy: -145.646 Base-Backbone interact. energy: -0.413 local terms energy: -125.878010 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -10.856 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -38.006 Dist. restrs. and SS energy: 3.672 (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: 292 Temperature: 1.350000 Total energy: -410.661039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.661039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.590692 (E_RNA) where: Base-Base interactions energy: -314.406 where: short stacking energy: -106.582 Base-Backbone interact. energy: 0.625 local terms energy: -104.809700 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -23.887 Dist. restrs. and SS energy: 7.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -618.604228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.604228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.879233 (E_RNA) where: Base-Base interactions energy: -451.593 where: short stacking energy: -177.794 Base-Backbone interact. energy: -0.004 local terms energy: -167.282756 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -51.111 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: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -615.509548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.509548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.774933 (E_RNA) where: Base-Base interactions energy: -452.650 where: short stacking energy: -174.412 Base-Backbone interact. energy: -0.167 local terms energy: -162.957411 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -602.885494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.885494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.100055 (E_RNA) where: Base-Base interactions energy: -443.131 where: short stacking energy: -173.768 Base-Backbone interact. energy: -0.000 local terms energy: -159.968080 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -50.605 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: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -596.822145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.822145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.012666 (E_RNA) where: Base-Base interactions energy: -444.027 where: short stacking energy: -172.438 Base-Backbone interact. energy: -0.245 local terms energy: -152.741018 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -588.999096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.999096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.133422 (E_RNA) where: Base-Base interactions energy: -435.536 where: short stacking energy: -169.299 Base-Backbone interact. energy: -0.041 local terms energy: -153.556141 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -50.259 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: 293 Temperature: 1.150000 Total energy: -536.636608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.636608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.145951 (E_RNA) where: Base-Base interactions energy: -390.140 where: short stacking energy: -146.786 Base-Backbone interact. energy: -0.621 local terms energy: -146.407491 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 0.509 (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: 293 Temperature: 1.200000 Total energy: -541.316058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.316058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.865515 (E_RNA) where: Base-Base interactions energy: -396.704 where: short stacking energy: -149.852 Base-Backbone interact. energy: -0.149 local terms energy: -145.012146 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -520.588184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.588184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.285589 (E_RNA) where: Base-Base interactions energy: -391.235 where: short stacking energy: -145.101 Base-Backbone interact. energy: -0.146 local terms energy: -130.904070 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -502.602010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.602010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.018831 (E_RNA) where: Base-Base interactions energy: -395.038 where: short stacking energy: -148.573 Base-Backbone interact. energy: 3.957 local terms energy: -111.937464 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -36.156 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: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -410.965852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.965852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.348517 (E_RNA) where: Base-Base interactions energy: -311.058 where: short stacking energy: -120.654 Base-Backbone interact. energy: -0.728 local terms energy: -111.562379 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -30.076 Dist. restrs. and SS energy: 12.383 (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: 294 Temperature: 0.900000 Total energy: -614.134756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.134756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.267131 (E_RNA) where: Base-Base interactions energy: -450.456 where: short stacking energy: -175.358 Base-Backbone interact. energy: -0.001 local terms energy: -163.809358 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -611.246424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.246424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.439474 (E_RNA) where: Base-Base interactions energy: -450.437 where: short stacking energy: -172.010 Base-Backbone interact. energy: -0.078 local terms energy: -160.923866 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -50.147 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: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -596.203686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.203686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.608273 (E_RNA) where: Base-Base interactions energy: -438.652 where: short stacking energy: -169.381 Base-Backbone interact. energy: -0.001 local terms energy: -157.955602 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -591.561044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.561044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.953419 (E_RNA) where: Base-Base interactions energy: -431.922 where: short stacking energy: -168.885 Base-Backbone interact. energy: -0.331 local terms energy: -159.700891 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -543.382072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.382072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.575967 (E_RNA) where: Base-Base interactions energy: -396.873 where: short stacking energy: -146.044 Base-Backbone interact. energy: 2.497 local terms energy: -149.350259 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -583.288567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.288567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.518198 (E_RNA) where: Base-Base interactions energy: -434.936 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.001 local terms energy: -148.581283 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -538.405751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.405751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.828406 (E_RNA) where: Base-Base interactions energy: -405.693 where: short stacking energy: -146.399 Base-Backbone interact. energy: -0.465 local terms energy: -132.670199 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -43.662 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: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -513.740048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.740048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.464641 (E_RNA) where: Base-Base interactions energy: -377.061 where: short stacking energy: -144.308 Base-Backbone interact. energy: 1.569 local terms energy: -141.973166 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -35.149 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -472.689252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.689252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.339107 (E_RNA) where: Base-Base interactions energy: -342.958 where: short stacking energy: -130.435 Base-Backbone interact. energy: 2.704 local terms energy: -134.085292 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -417.471443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.471443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.848281 (E_RNA) where: Base-Base interactions energy: -316.879 where: short stacking energy: -112.402 Base-Backbone interact. energy: 0.216 local terms energy: -107.185676 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -25.076 Dist. restrs. and SS energy: 6.377 (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: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -616.785756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.785756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.922005 (E_RNA) where: Base-Base interactions energy: -453.773 where: short stacking energy: -170.791 Base-Backbone interact. energy: -0.001 local terms energy: -163.148248 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -603.135346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.135346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.260332 (E_RNA) where: Base-Base interactions energy: -442.514 where: short stacking energy: -175.069 Base-Backbone interact. energy: -0.018 local terms energy: -160.882106 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -608.214878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.214878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.468199 (E_RNA) where: Base-Base interactions energy: -447.884 where: short stacking energy: -173.700 Base-Backbone interact. energy: -0.008 local terms energy: -160.576138 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -592.804227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.804227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.943020 (E_RNA) where: Base-Base interactions energy: -439.240 where: short stacking energy: -170.787 Base-Backbone interact. energy: -0.004 local terms energy: -153.699624 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -48.520 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: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -549.640413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.640413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.304685 (E_RNA) where: Base-Base interactions energy: -401.870 where: short stacking energy: -145.350 Base-Backbone interact. energy: 1.864 local terms energy: -150.298378 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -42.464 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: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -596.368448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.368448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.621255 (E_RNA) where: Base-Base interactions energy: -444.768 where: short stacking energy: -168.974 Base-Backbone interact. energy: -0.240 local terms energy: -151.613765 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -47.382 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: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -539.048888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.048888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.651221 (E_RNA) where: Base-Base interactions energy: -399.235 where: short stacking energy: -153.581 Base-Backbone interact. energy: -0.293 local terms energy: -140.122552 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -494.784151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.784151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.690504 (E_RNA) where: Base-Base interactions energy: -359.392 where: short stacking energy: -130.485 Base-Backbone interact. energy: -0.373 local terms energy: -138.201484 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -515.567340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.567340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.169465 (E_RNA) where: Base-Base interactions energy: -388.951 where: short stacking energy: -135.153 Base-Backbone interact. energy: -1.321 local terms energy: -128.897710 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -425.405717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.405717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.080913 (E_RNA) where: Base-Base interactions energy: -318.319 where: short stacking energy: -110.725 Base-Backbone interact. energy: 4.585 local terms energy: -117.346759 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -31.574 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -612.259768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.259768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.311906 (E_RNA) where: Base-Base interactions energy: -446.876 where: short stacking energy: -173.069 Base-Backbone interact. energy: -0.000 local terms energy: -165.790161 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -619.601904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.601904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.834198 (E_RNA) where: Base-Base interactions energy: -453.947 where: short stacking energy: -177.056 Base-Backbone interact. energy: -0.289 local terms energy: -166.003143 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -603.855486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.855486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.322027 (E_RNA) where: Base-Base interactions energy: -443.885 where: short stacking energy: -168.432 Base-Backbone interact. energy: -0.130 local terms energy: -160.307206 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -51.995 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: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -599.210711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.210711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.487434 (E_RNA) where: Base-Base interactions energy: -439.226 where: short stacking energy: -170.234 Base-Backbone interact. energy: -0.001 local terms energy: -160.260473 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -47.340 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: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -587.887704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.887704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.978878 (E_RNA) where: Base-Base interactions energy: -433.304 where: short stacking energy: -166.251 Base-Backbone interact. energy: -0.001 local terms energy: -154.674307 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -540.013894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.013894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.126891 (E_RNA) where: Base-Base interactions energy: -400.827 where: short stacking energy: -148.554 Base-Backbone interact. energy: -1.539 local terms energy: -137.760865 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -43.130 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -545.215193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.215193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.827637 (E_RNA) where: Base-Base interactions energy: -410.729 where: short stacking energy: -154.689 Base-Backbone interact. energy: -0.369 local terms energy: -134.729238 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -40.260 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: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -494.659336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.659336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.983531 (E_RNA) where: Base-Base interactions energy: -381.418 where: short stacking energy: -134.775 Base-Backbone interact. energy: -0.145 local terms energy: -117.458290 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -38.903 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -498.458252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.458252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.902545 (E_RNA) where: Base-Base interactions energy: -379.895 where: short stacking energy: -140.994 Base-Backbone interact. energy: -0.054 local terms energy: -121.954109 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -33.958 Dist. restrs. and SS energy: 3.444 (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: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -400.437487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.437487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.664927 (E_RNA) where: Base-Base interactions energy: -305.117 where: short stacking energy: -108.413 Base-Backbone interact. energy: -0.274 local terms energy: -100.274008 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -25.758 Dist. restrs. and SS energy: 5.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -617.130434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.130434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.471993 (E_RNA) where: Base-Base interactions energy: -444.806 where: short stacking energy: -172.146 Base-Backbone interact. energy: -0.157 local terms energy: -172.509282 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -608.748011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.748011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.925103 (E_RNA) where: Base-Base interactions energy: -454.645 where: short stacking energy: -173.387 Base-Backbone interact. energy: -0.002 local terms energy: -154.278411 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -609.103538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.103538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.415551 (E_RNA) where: Base-Base interactions energy: -440.255 where: short stacking energy: -172.212 Base-Backbone interact. energy: -0.042 local terms energy: -169.118487 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -51.080 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: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -591.417096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.417096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.761494 (E_RNA) where: Base-Base interactions energy: -433.574 where: short stacking energy: -169.424 Base-Backbone interact. energy: -0.001 local terms energy: -158.186081 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -585.203956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.203956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.437395 (E_RNA) where: Base-Base interactions energy: -434.985 where: short stacking energy: -168.476 Base-Backbone interact. energy: -0.003 local terms energy: -150.449308 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -47.421 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: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -544.882451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.882451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.502454 (E_RNA) where: Base-Base interactions energy: -404.883 where: short stacking energy: -150.100 Base-Backbone interact. energy: -0.869 local terms energy: -139.750273 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -532.389790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.389790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.134996 (E_RNA) where: Base-Base interactions energy: -386.328 where: short stacking energy: -147.015 Base-Backbone interact. energy: 1.076 local terms energy: -148.882654 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 1.745 (S_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: 297 Temperature: 1.250000 Total energy: -501.575705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.575705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.917508 (E_RNA) where: Base-Base interactions energy: -377.868 where: short stacking energy: -141.141 Base-Backbone interact. energy: -0.546 local terms energy: -124.503616 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -511.939290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.939290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.295611 (E_RNA) where: Base-Base interactions energy: -381.270 where: short stacking energy: -133.358 Base-Backbone interact. energy: 0.980 local terms energy: -137.005672 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 5.356 (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: 297 Temperature: 1.350000 Total energy: -423.901980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.901980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.847261 (E_RNA) where: Base-Base interactions energy: -326.576 where: short stacking energy: -118.851 Base-Backbone interact. energy: 1.373 local terms energy: -105.644366 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -25.579 Dist. restrs. and SS energy: 6.945 (S_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: 298 Temperature: 0.900000 Total energy: -613.035150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.035150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.203151 (E_RNA) where: Base-Base interactions energy: -446.924 where: short stacking energy: -171.806 Base-Backbone interact. energy: -0.001 local terms energy: -166.278425 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -49.691 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: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -615.037917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.037917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.101620 (E_RNA) where: Base-Base interactions energy: -449.107 where: short stacking energy: -175.848 Base-Backbone interact. energy: -0.284 local terms energy: -165.711425 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -601.746862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.746862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.836272 (E_RNA) where: Base-Base interactions energy: -443.484 where: short stacking energy: -170.490 Base-Backbone interact. energy: -0.293 local terms energy: -158.059662 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -601.676408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.676408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.869429 (E_RNA) where: Base-Base interactions energy: -447.999 where: short stacking energy: -173.470 Base-Backbone interact. energy: -0.042 local terms energy: -153.829097 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -582.841917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.841917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.032424 (E_RNA) where: Base-Base interactions energy: -426.397 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.002 local terms energy: -156.633029 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -50.232 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: 298 Temperature: 1.150000 Total energy: -556.467646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.467646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.103766 (E_RNA) where: Base-Base interactions energy: -412.706 where: short stacking energy: -151.623 Base-Backbone interact. energy: -0.042 local terms energy: -144.355475 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -508.484308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.484308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.430998 (E_RNA) where: Base-Base interactions energy: -385.456 where: short stacking energy: -142.628 Base-Backbone interact. energy: 2.216 local terms energy: -129.545305 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -38.724 Dist. restrs. and SS energy: 3.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -511.138663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.138663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.739925 (E_RNA) where: Base-Base interactions energy: -383.149 where: short stacking energy: -142.055 Base-Backbone interact. energy: 0.020 local terms energy: -129.610921 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -506.009800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.009800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.724994 (E_RNA) where: Base-Base interactions energy: -382.068 where: short stacking energy: -146.142 Base-Backbone interact. energy: -0.420 local terms energy: -125.236770 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -396.789034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.789034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.722618 (E_RNA) where: Base-Base interactions energy: -298.876 where: short stacking energy: -108.466 Base-Backbone interact. energy: 0.746 local terms energy: -108.592749 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 9.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -603.595796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.595796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.797353 (E_RNA) where: Base-Base interactions energy: -439.885 where: short stacking energy: -170.363 Base-Backbone interact. energy: -0.000 local terms energy: -163.911921 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -606.756342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.756342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.081193 (E_RNA) where: Base-Base interactions energy: -437.684 where: short stacking energy: -165.467 Base-Backbone interact. energy: -0.252 local terms energy: -169.145460 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -604.041505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.041505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.319609 (E_RNA) where: Base-Base interactions energy: -441.413 where: short stacking energy: -171.233 Base-Backbone interact. energy: -0.001 local terms energy: -162.905210 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -598.289707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.289707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.553868 (E_RNA) where: Base-Base interactions energy: -436.527 where: short stacking energy: -174.091 Base-Backbone interact. energy: -0.001 local terms energy: -162.026349 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -52.033 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: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -592.996219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.996219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.381064 (E_RNA) where: Base-Base interactions energy: -437.106 where: short stacking energy: -169.522 Base-Backbone interact. energy: -0.001 local terms energy: -156.274095 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -49.426 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: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -563.853781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.853781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.372317 (E_RNA) where: Base-Base interactions energy: -424.302 where: short stacking energy: -166.209 Base-Backbone interact. energy: -0.994 local terms energy: -139.076113 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -509.147185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.147185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.868913 (E_RNA) where: Base-Base interactions energy: -373.365 where: short stacking energy: -133.249 Base-Backbone interact. energy: -0.351 local terms energy: -136.916297 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -508.056628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.056628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.740734 (E_RNA) where: Base-Base interactions energy: -374.825 where: short stacking energy: -136.856 Base-Backbone interact. energy: 7.243 local terms energy: -141.159406 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -37.667 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: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -500.046643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.046643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.044567 (E_RNA) where: Base-Base interactions energy: -378.597 where: short stacking energy: -139.665 Base-Backbone interact. energy: 2.184 local terms energy: -127.693624 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -420.014876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.014876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.137705 (E_RNA) where: Base-Base interactions energy: -314.219 where: short stacking energy: -112.985 Base-Backbone interact. energy: 4.720 local terms energy: -115.638728 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -26.162 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -611.874036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.874036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.934569 (E_RNA) where: Base-Base interactions energy: -448.215 where: short stacking energy: -168.185 Base-Backbone interact. energy: -0.001 local terms energy: -163.718907 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -51.008 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: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -608.026259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.026259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.582851 (E_RNA) where: Base-Base interactions energy: -443.458 where: short stacking energy: -169.883 Base-Backbone interact. energy: -0.005 local terms energy: -165.119912 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -50.847 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: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -613.865596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.865596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.070367 (E_RNA) where: Base-Base interactions energy: -455.072 where: short stacking energy: -175.021 Base-Backbone interact. energy: -0.240 local terms energy: -158.758820 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -589.888343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.888343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.921457 (E_RNA) where: Base-Base interactions energy: -430.728 where: short stacking energy: -162.111 Base-Backbone interact. energy: -0.124 local terms energy: -159.069862 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -599.700900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.700900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.809744 (E_RNA) where: Base-Base interactions energy: -439.033 where: short stacking energy: -173.536 Base-Backbone interact. energy: 0.434 local terms energy: -161.211214 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -580.349277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.349277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.836172 (E_RNA) where: Base-Base interactions energy: -435.827 where: short stacking energy: -166.141 Base-Backbone interact. energy: -0.239 local terms energy: -144.769612 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -522.785892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.785892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.305033 (E_RNA) where: Base-Base interactions energy: -387.508 where: short stacking energy: -143.771 Base-Backbone interact. energy: -1.014 local terms energy: -135.783044 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 1.519 (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: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -487.757081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.757081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.738145 (E_RNA) where: Base-Base interactions energy: -375.777 where: short stacking energy: -133.784 Base-Backbone interact. energy: 0.759 local terms energy: -113.719638 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -503.697102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.697102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.543274 (E_RNA) where: Base-Base interactions energy: -379.718 where: short stacking energy: -143.514 Base-Backbone interact. energy: -0.097 local terms energy: -126.081622 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -411.004870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.004870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.348558 (E_RNA) where: Base-Base interactions energy: -311.109 where: short stacking energy: -122.020 Base-Backbone interact. energy: 0.445 local terms energy: -109.684998 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -33.315 Dist. restrs. and SS energy: 9.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -611.289475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.289475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.479203 (E_RNA) where: Base-Base interactions energy: -443.280 where: short stacking energy: -176.745 Base-Backbone interact. energy: -0.191 local terms energy: -168.008934 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -606.098396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.098396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.050267 (E_RNA) where: Base-Base interactions energy: -441.294 where: short stacking energy: -172.945 Base-Backbone interact. energy: -0.010 local terms energy: -165.746381 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -616.667693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.667693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.828417 (E_RNA) where: Base-Base interactions energy: -449.885 where: short stacking energy: -175.373 Base-Backbone interact. energy: -0.050 local terms energy: -167.064814 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -596.817719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.817719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.028407 (E_RNA) where: Base-Base interactions energy: -445.598 where: short stacking energy: -170.981 Base-Backbone interact. energy: -0.006 local terms energy: -151.424037 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -576.265586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.265586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.806208 (E_RNA) where: Base-Base interactions energy: -419.060 where: short stacking energy: -155.844 Base-Backbone interact. energy: -0.172 local terms energy: -157.574690 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -49.689 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: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -591.396297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.396297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.306440 (E_RNA) where: Base-Base interactions energy: -433.561 where: short stacking energy: -168.288 Base-Backbone interact. energy: -0.001 local terms energy: -158.744674 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -526.914720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.914720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.417795 (E_RNA) where: Base-Base interactions energy: -398.228 where: short stacking energy: -148.153 Base-Backbone interact. energy: -0.888 local terms energy: -128.302528 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -42.091 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: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -511.822544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.822544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.207475 (E_RNA) where: Base-Base interactions energy: -392.224 where: short stacking energy: -150.097 Base-Backbone interact. energy: -0.827 local terms energy: -124.324760 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -21.465 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -35.597 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -474.751529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.751529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.447612 (E_RNA) where: Base-Base interactions energy: -348.541 where: short stacking energy: -127.583 Base-Backbone interact. energy: -0.926 local terms energy: -127.608979 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -32.569 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -418.889871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.889871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.633891 (E_RNA) where: Base-Base interactions energy: -319.364 where: short stacking energy: -109.958 Base-Backbone interact. energy: 0.305 local terms energy: -105.575217 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -25.150 Dist. restrs. and SS energy: 5.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -613.970113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.970113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.136089 (E_RNA) where: Base-Base interactions energy: -456.431 where: short stacking energy: -174.906 Base-Backbone interact. energy: -0.000 local terms energy: -158.281990 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -600.370651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.370651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.721287 (E_RNA) where: Base-Base interactions energy: -438.137 where: short stacking energy: -170.742 Base-Backbone interact. energy: -0.000 local terms energy: -162.584029 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -600.935634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.935634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.370586 (E_RNA) where: Base-Base interactions energy: -448.939 where: short stacking energy: -171.751 Base-Backbone interact. energy: -0.043 local terms energy: -152.388283 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -49.243 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: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -597.195842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.195842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.362677 (E_RNA) where: Base-Base interactions energy: -439.572 where: short stacking energy: -166.742 Base-Backbone interact. energy: -0.657 local terms energy: -157.134119 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -51.463 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: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -588.266935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.266935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.549228 (E_RNA) where: Base-Base interactions energy: -426.272 where: short stacking energy: -161.072 Base-Backbone interact. energy: -0.157 local terms energy: -162.120661 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -575.160436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.160436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.476381 (E_RNA) where: Base-Base interactions energy: -422.121 where: short stacking energy: -156.143 Base-Backbone interact. energy: -0.009 local terms energy: -153.346653 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -539.098903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.098903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.354894 (E_RNA) where: Base-Base interactions energy: -407.885 where: short stacking energy: -147.550 Base-Backbone interact. energy: 3.800 local terms energy: -135.269714 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -42.819 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: 302 Temperature: 1.250000 Total energy: -513.393765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.393765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.587468 (E_RNA) where: Base-Base interactions energy: -377.602 where: short stacking energy: -144.530 Base-Backbone interact. energy: -0.365 local terms energy: -139.714528 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -495.892906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.892906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.033772 (E_RNA) where: Base-Base interactions energy: -358.315 where: short stacking energy: -136.300 Base-Backbone interact. energy: 0.487 local terms energy: -141.206410 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -437.779985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.779985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.330319 (E_RNA) where: Base-Base interactions energy: -334.310 where: short stacking energy: -132.737 Base-Backbone interact. energy: -0.403 local terms energy: -113.657607 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 10.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -609.660946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.660946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.062715 (E_RNA) where: Base-Base interactions energy: -446.497 where: short stacking energy: -171.076 Base-Backbone interact. energy: -0.268 local terms energy: -163.297683 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -49.702 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: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -608.739608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.739608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.197391 (E_RNA) where: Base-Base interactions energy: -446.496 where: short stacking energy: -174.671 Base-Backbone interact. energy: -0.000 local terms energy: -162.700872 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -50.302 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: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -600.135258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.135258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.301871 (E_RNA) where: Base-Base interactions energy: -451.165 where: short stacking energy: -176.305 Base-Backbone interact. energy: -0.280 local terms energy: -149.254474 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -590.618562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.618562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.926886 (E_RNA) where: Base-Base interactions energy: -432.181 where: short stacking energy: -164.352 Base-Backbone interact. energy: -0.174 local terms energy: -158.572295 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -597.162442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.162442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.638558 (E_RNA) where: Base-Base interactions energy: -431.977 where: short stacking energy: -162.403 Base-Backbone interact. energy: -0.185 local terms energy: -165.476961 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -48.087 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: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -577.368601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.368601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.532618 (E_RNA) where: Base-Base interactions energy: -428.718 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.019 local terms energy: -148.794858 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -532.160146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.160146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.193555 (E_RNA) where: Base-Base interactions energy: -396.175 where: short stacking energy: -150.905 Base-Backbone interact. energy: -0.628 local terms energy: -136.390149 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -516.476919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.476919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.427359 (E_RNA) where: Base-Base interactions energy: -378.058 where: short stacking energy: -134.004 Base-Backbone interact. energy: 0.079 local terms energy: -139.447693 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -39.823 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: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -522.647539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.647539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.420154 (E_RNA) where: Base-Base interactions energy: -400.755 where: short stacking energy: -152.977 Base-Backbone interact. energy: -1.434 local terms energy: -121.231268 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -13.823 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -431.460311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.460311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.757454 (E_RNA) where: Base-Base interactions energy: -329.629 where: short stacking energy: -125.262 Base-Backbone interact. energy: -0.518 local terms energy: -107.464784 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -30.930 Dist. restrs. and SS energy: 5.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -609.638675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.638675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.762023 (E_RNA) where: Base-Base interactions energy: -443.509 where: short stacking energy: -171.821 Base-Backbone interact. energy: -0.004 local terms energy: -166.249581 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -47.999 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: 304 Temperature: 0.950000 Total energy: -599.969741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.969741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.314428 (E_RNA) where: Base-Base interactions energy: -437.363 where: short stacking energy: -171.628 Base-Backbone interact. energy: -0.001 local terms energy: -166.112389 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -603.550557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.550557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.804615 (E_RNA) where: Base-Base interactions energy: -450.421 where: short stacking energy: -177.932 Base-Backbone interact. energy: -0.003 local terms energy: -153.380608 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -49.508 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: 304 Temperature: 1.050000 Total energy: -591.025865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.025865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.377766 (E_RNA) where: Base-Base interactions energy: -438.522 where: short stacking energy: -168.626 Base-Backbone interact. energy: -0.001 local terms energy: -152.896429 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.352 (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: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -588.261827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.261827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.619405 (E_RNA) where: Base-Base interactions energy: -443.522 where: short stacking energy: -171.131 Base-Backbone interact. energy: -0.337 local terms energy: -144.760231 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -586.001195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.001195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.355607 (E_RNA) where: Base-Base interactions energy: -428.095 where: short stacking energy: -165.446 Base-Backbone interact. energy: -0.007 local terms energy: -158.254169 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -46.886 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: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -518.125400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.125400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.689253 (E_RNA) where: Base-Base interactions energy: -377.923 where: short stacking energy: -134.751 Base-Backbone interact. energy: 1.478 local terms energy: -142.264708 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -518.600296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.600296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.513085 (E_RNA) where: Base-Base interactions energy: -386.854 where: short stacking energy: -141.435 Base-Backbone interact. energy: -0.051 local terms energy: -132.607768 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -42.723 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -499.461604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.461604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.917106 (E_RNA) where: Base-Base interactions energy: -395.134 where: short stacking energy: -147.784 Base-Backbone interact. energy: 4.932 local terms energy: -110.714827 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -34.826 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: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -422.316504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.316504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.867885 (E_RNA) where: Base-Base interactions energy: -320.167 where: short stacking energy: -108.090 Base-Backbone interact. energy: 1.119 local terms energy: -108.886287 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -24.944 Dist. restrs. and SS energy: 5.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -612.364405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.364405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.781600 (E_RNA) where: Base-Base interactions energy: -444.440 where: short stacking energy: -174.363 Base-Backbone interact. energy: -0.403 local terms energy: -167.939344 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -613.059603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.059603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.296310 (E_RNA) where: Base-Base interactions energy: -452.235 where: short stacking energy: -175.838 Base-Backbone interact. energy: -0.607 local terms energy: -160.454601 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -602.219471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.219471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.350370 (E_RNA) where: Base-Base interactions energy: -443.055 where: short stacking energy: -169.978 Base-Backbone interact. energy: -0.216 local terms energy: -159.078965 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -48.949 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: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -582.108831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.108831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.362599 (E_RNA) where: Base-Base interactions energy: -431.244 where: short stacking energy: -163.522 Base-Backbone interact. energy: -0.022 local terms energy: -151.096520 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -47.355 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: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -583.800109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.800109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.959610 (E_RNA) where: Base-Base interactions energy: -421.683 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.001 local terms energy: -162.275780 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -48.098 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: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -574.741299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.741299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.350723 (E_RNA) where: Base-Base interactions energy: -424.624 where: short stacking energy: -165.405 Base-Backbone interact. energy: -0.369 local terms energy: -150.357806 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -502.455541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.455541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.060708 (E_RNA) where: Base-Base interactions energy: -365.005 where: short stacking energy: -127.138 Base-Backbone interact. energy: 0.850 local terms energy: -139.905540 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -518.946529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.946529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.620674 (E_RNA) where: Base-Base interactions energy: -400.084 where: short stacking energy: -142.357 Base-Backbone interact. energy: 0.516 local terms energy: -120.052530 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -36.173 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: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -518.536930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.536930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.443625 (E_RNA) where: Base-Base interactions energy: -394.847 where: short stacking energy: -142.795 Base-Backbone interact. energy: -0.655 local terms energy: -126.941001 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 3.907 (S_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: -412.060254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.060254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.855053 (E_RNA) where: Base-Base interactions energy: -313.570 where: short stacking energy: -105.087 Base-Backbone interact. energy: -0.179 local terms energy: -106.685506 where: bonds (distance) C4'-P energy: -11.297 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -27.069 Dist. restrs. and SS energy: 7.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -611.183377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.183377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.415797 (E_RNA) where: Base-Base interactions energy: -453.632 where: short stacking energy: -179.791 Base-Backbone interact. energy: -0.001 local terms energy: -157.783231 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -610.565476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.565476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.581487 (E_RNA) where: Base-Base interactions energy: -449.327 where: short stacking energy: -173.993 Base-Backbone interact. energy: -0.000 local terms energy: -161.253784 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -600.353011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.353011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.790445 (E_RNA) where: Base-Base interactions energy: -439.381 where: short stacking energy: -166.919 Base-Backbone interact. energy: -0.004 local terms energy: -162.091948 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -598.067332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.067332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.266239 (E_RNA) where: Base-Base interactions energy: -446.091 where: short stacking energy: -172.047 Base-Backbone interact. energy: -0.122 local terms energy: -152.053585 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -602.994342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.994342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.170084 (E_RNA) where: Base-Base interactions energy: -440.809 where: short stacking energy: -174.888 Base-Backbone interact. energy: -0.003 local terms energy: -162.358136 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -572.763504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.763504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.244769 (E_RNA) where: Base-Base interactions energy: -435.098 where: short stacking energy: -166.070 Base-Backbone interact. energy: -0.058 local terms energy: -138.088056 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -48.596 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: 306 Temperature: 1.200000 Total energy: -529.829144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.829144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.059646 (E_RNA) where: Base-Base interactions energy: -402.117 where: short stacking energy: -148.169 Base-Backbone interact. energy: -1.440 local terms energy: -127.248169 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -498.410483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.410483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.098745 (E_RNA) where: Base-Base interactions energy: -372.108 where: short stacking energy: -133.524 Base-Backbone interact. energy: -0.707 local terms energy: -130.616105 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -426.472776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.472776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.770428 (E_RNA) where: Base-Base interactions energy: -338.986 where: short stacking energy: -128.537 Base-Backbone interact. energy: 1.453 local terms energy: -97.238189 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -25.541 Dist. restrs. and SS energy: 8.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -504.633019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.633019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.884246 (E_RNA) where: Base-Base interactions energy: -388.320 where: short stacking energy: -143.152 Base-Backbone interact. energy: 6.267 local terms energy: -123.830887 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -620.161435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.161435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.521798 (E_RNA) where: Base-Base interactions energy: -450.505 where: short stacking energy: -179.923 Base-Backbone interact. energy: -0.001 local terms energy: -170.016078 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -49.390 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: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -607.286880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.286880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.383120 (E_RNA) where: Base-Base interactions energy: -448.140 where: short stacking energy: -173.064 Base-Backbone interact. energy: -0.002 local terms energy: -159.240265 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -605.063641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.063641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.521141 (E_RNA) where: Base-Base interactions energy: -440.684 where: short stacking energy: -172.381 Base-Backbone interact. energy: -0.240 local terms energy: -164.596513 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -596.015112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.015112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.154191 (E_RNA) where: Base-Base interactions energy: -434.879 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.088 local terms energy: -161.592983 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -588.595266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.595266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.800655 (E_RNA) where: Base-Base interactions energy: -434.898 where: short stacking energy: -163.286 Base-Backbone interact. energy: -0.026 local terms energy: -153.924741 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -546.567191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.567191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.652501 (E_RNA) where: Base-Base interactions energy: -405.579 where: short stacking energy: -152.184 Base-Backbone interact. energy: 1.465 local terms energy: -144.538431 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -580.843998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.843998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.267250 (E_RNA) where: Base-Base interactions energy: -430.584 where: short stacking energy: -163.932 Base-Backbone interact. energy: -0.001 local terms energy: -150.681987 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -47.260 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: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -504.111232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.111232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.243523 (E_RNA) where: Base-Base interactions energy: -370.302 where: short stacking energy: -140.055 Base-Backbone interact. energy: -1.033 local terms energy: -133.908365 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -418.265663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.265663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.293956 (E_RNA) where: Base-Base interactions energy: -306.811 where: short stacking energy: -114.740 Base-Backbone interact. energy: 1.685 local terms energy: -121.168669 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 8.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -510.095145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.095145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.510729 (E_RNA) where: Base-Base interactions energy: -380.842 where: short stacking energy: -140.373 Base-Backbone interact. energy: 1.111 local terms energy: -131.780425 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -617.733976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.733976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.079634 (E_RNA) where: Base-Base interactions energy: -449.992 where: short stacking energy: -175.796 Base-Backbone interact. energy: -0.320 local terms energy: -167.767502 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -598.670828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.670828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.740771 (E_RNA) where: Base-Base interactions energy: -445.763 where: short stacking energy: -173.150 Base-Backbone interact. energy: -0.018 local terms energy: -153.211301 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -606.247799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.247799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.598416 (E_RNA) where: Base-Base interactions energy: -440.429 where: short stacking energy: -171.143 Base-Backbone interact. energy: -0.023 local terms energy: -166.146515 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -50.486 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: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -599.971703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.971703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.165046 (E_RNA) where: Base-Base interactions energy: -436.787 where: short stacking energy: -166.008 Base-Backbone interact. energy: -0.580 local terms energy: -162.798429 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -588.679605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.679605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.881264 (E_RNA) where: Base-Base interactions energy: -440.097 where: short stacking energy: -170.458 Base-Backbone interact. energy: -0.126 local terms energy: -148.658172 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -48.182 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: 308 Temperature: 1.150000 Total energy: -532.115160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.115160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.567661 (E_RNA) where: Base-Base interactions energy: -409.323 where: short stacking energy: -146.524 Base-Backbone interact. energy: 3.660 local terms energy: -127.554466 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -575.113869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.113869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.584129 (E_RNA) where: Base-Base interactions energy: -420.410 where: short stacking energy: -157.811 Base-Backbone interact. energy: -0.244 local terms energy: -154.929924 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -507.463132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.463132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.084561 (E_RNA) where: Base-Base interactions energy: -376.512 where: short stacking energy: -135.683 Base-Backbone interact. energy: 0.895 local terms energy: -132.467152 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -38.627 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: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -488.327280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.327280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.306280 (E_RNA) where: Base-Base interactions energy: -375.486 where: short stacking energy: -143.591 Base-Backbone interact. energy: -0.156 local terms energy: -115.664914 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -401.996086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.996086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.790817 (E_RNA) where: Base-Base interactions energy: -291.233 where: short stacking energy: -96.445 Base-Backbone interact. energy: -2.840 local terms energy: -116.718090 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -26.025 Dist. restrs. and SS energy: 8.795 (S_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: 309 Temperature: 0.900000 Total energy: -612.589210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.589210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.507104 (E_RNA) where: Base-Base interactions energy: -444.936 where: short stacking energy: -169.489 Base-Backbone interact. energy: -0.000 local terms energy: -168.571177 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -606.509754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.509754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.794562 (E_RNA) where: Base-Base interactions energy: -445.966 where: short stacking energy: -172.509 Base-Backbone interact. energy: -0.006 local terms energy: -160.822926 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -599.376704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.376704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.491289 (E_RNA) where: Base-Base interactions energy: -443.613 where: short stacking energy: -169.992 Base-Backbone interact. energy: -0.008 local terms energy: -155.870825 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -50.521 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: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -605.986395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.986395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.508044 (E_RNA) where: Base-Base interactions energy: -437.496 where: short stacking energy: -169.450 Base-Backbone interact. energy: -0.002 local terms energy: -169.010535 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -587.693039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.693039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.251106 (E_RNA) where: Base-Base interactions energy: -423.437 where: short stacking energy: -159.132 Base-Backbone interact. energy: -0.002 local terms energy: -164.812531 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -51.579 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: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -579.872627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.872627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.165820 (E_RNA) where: Base-Base interactions energy: -437.190 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.001 local terms energy: -142.974430 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -49.159 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: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -537.506971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.506971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.790511 (E_RNA) where: Base-Base interactions energy: -400.805 where: short stacking energy: -142.219 Base-Backbone interact. energy: -0.251 local terms energy: -136.734654 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -513.437572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.437572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.719340 (E_RNA) where: Base-Base interactions energy: -385.896 where: short stacking energy: -141.803 Base-Backbone interact. energy: -2.040 local terms energy: -128.783533 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: 3.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -521.185451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.185451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.728192 (E_RNA) where: Base-Base interactions energy: -382.237 where: short stacking energy: -138.475 Base-Backbone interact. energy: -0.881 local terms energy: -138.609994 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -39.361 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: 309 Temperature: 1.350000 Total energy: -405.392241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.392241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.051396 (E_RNA) where: Base-Base interactions energy: -317.055 where: short stacking energy: -111.665 Base-Backbone interact. energy: 2.990 local terms energy: -100.986717 where: bonds (distance) C4'-P energy: -11.108 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -24.784 Dist. restrs. and SS energy: 9.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -614.544807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.544807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.761633 (E_RNA) where: Base-Base interactions energy: -450.158 where: short stacking energy: -172.384 Base-Backbone interact. energy: -0.005 local terms energy: -164.598218 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -612.869510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.869510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.202313 (E_RNA) where: Base-Base interactions energy: -448.592 where: short stacking energy: -176.290 Base-Backbone interact. energy: -0.000 local terms energy: -164.610320 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -36.991 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -50.262 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: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -609.945949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.945949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.497390 (E_RNA) where: Base-Base interactions energy: -447.185 where: short stacking energy: -175.889 Base-Backbone interact. energy: -0.000 local terms energy: -163.311709 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -591.648712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.648712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.752674 (E_RNA) where: Base-Base interactions energy: -442.160 where: short stacking energy: -169.114 Base-Backbone interact. energy: -0.001 local terms energy: -151.421767 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.830 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -589.957634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.957634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.366234 (E_RNA) where: Base-Base interactions energy: -432.710 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.165 local terms energy: -157.490635 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -579.507827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.507827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.485715 (E_RNA) where: Base-Base interactions energy: -430.758 where: short stacking energy: -161.433 Base-Backbone interact. energy: -0.123 local terms energy: -149.604907 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -533.224071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.224071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.410903 (E_RNA) where: Base-Base interactions energy: -391.662 where: short stacking energy: -141.963 Base-Backbone interact. energy: 1.179 local terms energy: -143.928138 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -41.779 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -506.131724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.131724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.644106 (E_RNA) where: Base-Base interactions energy: -375.857 where: short stacking energy: -143.641 Base-Backbone interact. energy: 0.645 local terms energy: -136.431419 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 5.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -499.885820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.885820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.944031 (E_RNA) where: Base-Base interactions energy: -375.262 where: short stacking energy: -134.390 Base-Backbone interact. energy: 1.998 local terms energy: -127.679430 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -399.152888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.152888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.087865 (E_RNA) where: Base-Base interactions energy: -307.903 where: short stacking energy: -105.597 Base-Backbone interact. energy: 4.565 local terms energy: -104.749667 where: bonds (distance) C4'-P energy: -10.436 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -31.813 Dist. restrs. and SS energy: 8.935 (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: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -615.268245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.268245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.385950 (E_RNA) where: Base-Base interactions energy: -449.121 where: short stacking energy: -173.878 Base-Backbone interact. energy: -0.169 local terms energy: -166.095808 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -608.651338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.651338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.900173 (E_RNA) where: Base-Base interactions energy: -442.490 where: short stacking energy: -171.521 Base-Backbone interact. energy: -0.163 local terms energy: -166.247092 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -51.283 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: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -605.744137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.744137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.932366 (E_RNA) where: Base-Base interactions energy: -450.380 where: short stacking energy: -171.067 Base-Backbone interact. energy: -0.001 local terms energy: -155.564011 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -586.232060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.232060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.197335 (E_RNA) where: Base-Base interactions energy: -431.449 where: short stacking energy: -169.832 Base-Backbone interact. energy: -0.105 local terms energy: -155.642548 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -589.743241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.743241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.088672 (E_RNA) where: Base-Base interactions energy: -438.678 where: short stacking energy: -171.563 Base-Backbone interact. energy: -0.005 local terms energy: -151.404807 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -586.446234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.446234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.674930 (E_RNA) where: Base-Base interactions energy: -435.000 where: short stacking energy: -167.965 Base-Backbone interact. energy: -0.041 local terms energy: -151.633436 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -50.869 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: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -536.617374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.617374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.112997 (E_RNA) where: Base-Base interactions energy: -397.466 where: short stacking energy: -150.079 Base-Backbone interact. energy: 0.766 local terms energy: -140.412796 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -41.890 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: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -516.891129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.891129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.628120 (E_RNA) where: Base-Base interactions energy: -382.718 where: short stacking energy: -141.822 Base-Backbone interact. energy: 3.324 local terms energy: -138.234518 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 0.737 (S_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: 311 Temperature: 1.300000 Total energy: -488.270993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.270993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.892945 (E_RNA) where: Base-Base interactions energy: -368.123 where: short stacking energy: -130.629 Base-Backbone interact. energy: -1.052 local terms energy: -120.717826 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -403.498944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.498944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.951414 (E_RNA) where: Base-Base interactions energy: -292.983 where: short stacking energy: -117.952 Base-Backbone interact. energy: -0.322 local terms energy: -121.646284 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -31.990 Dist. restrs. and SS energy: 11.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -617.184498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.184498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.388972 (E_RNA) where: Base-Base interactions energy: -448.961 where: short stacking energy: -172.518 Base-Backbone interact. energy: -0.002 local terms energy: -168.426557 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -52.031 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: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -601.230343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.230343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.723351 (E_RNA) where: Base-Base interactions energy: -433.867 where: short stacking energy: -168.989 Base-Backbone interact. energy: -0.123 local terms energy: -168.268264 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -598.536894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.536894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.031842 (E_RNA) where: Base-Base interactions energy: -435.428 where: short stacking energy: -166.270 Base-Backbone interact. energy: -0.001 local terms energy: -163.764955 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -33.584 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -599.454674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.454674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.738781 (E_RNA) where: Base-Base interactions energy: -441.430 where: short stacking energy: -169.359 Base-Backbone interact. energy: -0.631 local terms energy: -157.780255 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -595.170385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.170385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.261667 (E_RNA) where: Base-Base interactions energy: -436.162 where: short stacking energy: -167.228 Base-Backbone interact. energy: 1.095 local terms energy: -160.195186 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -582.345776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.345776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.631671 (E_RNA) where: Base-Base interactions energy: -434.094 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.003 local terms energy: -148.560672 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -533.316201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.316201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.119707 (E_RNA) where: Base-Base interactions energy: -397.975 where: short stacking energy: -143.420 Base-Backbone interact. energy: 2.105 local terms energy: -138.249993 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -534.691456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.691456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.087068 (E_RNA) where: Base-Base interactions energy: -389.454 where: short stacking energy: -151.249 Base-Backbone interact. energy: -3.052 local terms energy: -142.895030 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -507.860783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.860783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.077236 (E_RNA) where: Base-Base interactions energy: -382.202 where: short stacking energy: -135.773 Base-Backbone interact. energy: -0.462 local terms energy: -128.413250 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -414.163085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.163085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.843231 (E_RNA) where: Base-Base interactions energy: -321.996 where: short stacking energy: -119.103 Base-Backbone interact. energy: -0.417 local terms energy: -97.864431 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -27.483 Dist. restrs. and SS energy: 5.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -610.439487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.439487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.689624 (E_RNA) where: Base-Base interactions energy: -448.498 where: short stacking energy: -172.620 Base-Backbone interact. energy: -0.240 local terms energy: -161.951452 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -48.927 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: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -603.588960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.588960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.775394 (E_RNA) where: Base-Base interactions energy: -442.988 where: short stacking energy: -167.148 Base-Backbone interact. energy: -0.001 local terms energy: -160.786635 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -599.862077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.862077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.051526 (E_RNA) where: Base-Base interactions energy: -435.595 where: short stacking energy: -170.072 Base-Backbone interact. energy: -0.046 local terms energy: -164.410596 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -598.544063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.544063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.737327 (E_RNA) where: Base-Base interactions energy: -436.582 where: short stacking energy: -169.623 Base-Backbone interact. energy: -0.634 local terms energy: -161.520727 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -590.360482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.360482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.631423 (E_RNA) where: Base-Base interactions energy: -428.251 where: short stacking energy: -167.536 Base-Backbone interact. energy: -0.239 local terms energy: -162.141818 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -586.854170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.854170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.160994 (E_RNA) where: Base-Base interactions energy: -435.097 where: short stacking energy: -167.417 Base-Backbone interact. energy: -0.001 local terms energy: -152.062677 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -541.582483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.582483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.804782 (E_RNA) where: Base-Base interactions energy: -408.641 where: short stacking energy: -152.962 Base-Backbone interact. energy: 0.949 local terms energy: -134.112807 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -41.845 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -513.366348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.366348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.206864 (E_RNA) where: Base-Base interactions energy: -372.650 where: short stacking energy: -135.991 Base-Backbone interact. energy: 0.486 local terms energy: -146.042640 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 4.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -511.924374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.924374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.434909 (E_RNA) where: Base-Base interactions energy: -391.082 where: short stacking energy: -145.701 Base-Backbone interact. energy: 4.405 local terms energy: -125.758801 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -399.747620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.747620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.422836 (E_RNA) where: Base-Base interactions energy: -306.064 where: short stacking energy: -110.745 Base-Backbone interact. energy: 2.556 local terms energy: -108.308805 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 11.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -608.505757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.505757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.763867 (E_RNA) where: Base-Base interactions energy: -451.636 where: short stacking energy: -175.621 Base-Backbone interact. energy: -0.289 local terms energy: -156.838227 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -48.316 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: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -613.254888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.254888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.721919 (E_RNA) where: Base-Base interactions energy: -449.040 where: short stacking energy: -175.196 Base-Backbone interact. energy: -0.293 local terms energy: -164.388987 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -50.628 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: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -605.139637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.139637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.373116 (E_RNA) where: Base-Base interactions energy: -441.918 where: short stacking energy: -173.061 Base-Backbone interact. energy: -0.298 local terms energy: -163.157265 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -50.799 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: 314 Temperature: 1.050000 Total energy: -592.162450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.162450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.430568 (E_RNA) where: Base-Base interactions energy: -433.450 where: short stacking energy: -171.677 Base-Backbone interact. energy: -0.006 local terms energy: -158.973796 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -582.561838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.561838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.380614 (E_RNA) where: Base-Base interactions energy: -431.500 where: short stacking energy: -166.697 Base-Backbone interact. energy: -0.212 local terms energy: -151.669050 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -50.683 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: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -576.946726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.946726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.201919 (E_RNA) where: Base-Base interactions energy: -438.835 where: short stacking energy: -169.864 Base-Backbone interact. energy: -0.000 local terms energy: -138.366219 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -47.900 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: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -515.078624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.078624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.177144 (E_RNA) where: Base-Base interactions energy: -381.073 where: short stacking energy: -142.909 Base-Backbone interact. energy: 1.157 local terms energy: -136.261039 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -513.943034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.943034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.451283 (E_RNA) where: Base-Base interactions energy: -389.953 where: short stacking energy: -144.091 Base-Backbone interact. energy: 3.115 local terms energy: -128.613008 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 1.508 (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: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -511.326779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.326779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.710723 (E_RNA) where: Base-Base interactions energy: -382.945 where: short stacking energy: -143.555 Base-Backbone interact. energy: -0.475 local terms energy: -128.290656 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -40.694 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: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -423.803129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.803129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.395478 (E_RNA) where: Base-Base interactions energy: -312.664 where: short stacking energy: -107.372 Base-Backbone interact. energy: 0.164 local terms energy: -123.539497 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -26.106 Dist. restrs. and SS energy: 11.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -608.067641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.067641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.364770 (E_RNA) where: Base-Base interactions energy: -446.891 where: short stacking energy: -171.779 Base-Backbone interact. energy: -0.217 local terms energy: -161.618864 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -608.240037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.240037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.729362 (E_RNA) where: Base-Base interactions energy: -439.680 where: short stacking energy: -171.249 Base-Backbone interact. energy: -0.002 local terms energy: -169.047438 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -48.323 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: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -608.078053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.078053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.376665 (E_RNA) where: Base-Base interactions energy: -442.180 where: short stacking energy: -169.496 Base-Backbone interact. energy: -0.001 local terms energy: -166.195035 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -50.785 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: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -608.724108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.724108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.931964 (E_RNA) where: Base-Base interactions energy: -448.190 where: short stacking energy: -171.987 Base-Backbone interact. energy: -0.289 local terms energy: -161.276570 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -592.088436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.088436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.506708 (E_RNA) where: Base-Base interactions energy: -433.931 where: short stacking energy: -167.809 Base-Backbone interact. energy: -0.023 local terms energy: -158.552749 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -49.617 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: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -575.237178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.237178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.573455 (E_RNA) where: Base-Base interactions energy: -425.575 where: short stacking energy: -160.096 Base-Backbone interact. energy: -0.001 local terms energy: -149.997805 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -522.398574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.398574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.315018 (E_RNA) where: Base-Base interactions energy: -382.200 where: short stacking energy: -139.125 Base-Backbone interact. energy: 0.622 local terms energy: -142.737449 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -515.446696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.446696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.112477 (E_RNA) where: Base-Base interactions energy: -390.501 where: short stacking energy: -145.633 Base-Backbone interact. energy: 0.108 local terms energy: -125.718958 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -40.506 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: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -514.611248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.611248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.560361 (E_RNA) where: Base-Base interactions energy: -378.232 where: short stacking energy: -139.793 Base-Backbone interact. energy: -1.817 local terms energy: -135.511635 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -429.897594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.897594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.111333 (E_RNA) where: Base-Base interactions energy: -320.264 where: short stacking energy: -109.487 Base-Backbone interact. energy: -0.175 local terms energy: -115.141233 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -28.776 Dist. restrs. and SS energy: 5.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -617.172820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.172820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.240086 (E_RNA) where: Base-Base interactions energy: -459.529 where: short stacking energy: -177.556 Base-Backbone interact. energy: -0.001 local terms energy: -157.709886 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -48.553 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: 316 Temperature: 0.950000 Total energy: -596.092281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.092281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.377188 (E_RNA) where: Base-Base interactions energy: -433.373 where: short stacking energy: -168.364 Base-Backbone interact. energy: -0.002 local terms energy: -163.002308 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -600.978298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.978298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.522403 (E_RNA) where: Base-Base interactions energy: -443.683 where: short stacking energy: -174.997 Base-Backbone interact. energy: -0.000 local terms energy: -157.838790 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -50.615 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: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -594.195855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.195855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.861706 (E_RNA) where: Base-Base interactions energy: -431.696 where: short stacking energy: -165.962 Base-Backbone interact. energy: -0.001 local terms energy: -163.165285 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -51.401 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: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -587.265511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.265511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.740647 (E_RNA) where: Base-Base interactions energy: -429.214 where: short stacking energy: -166.947 Base-Backbone interact. energy: -0.007 local terms energy: -158.519994 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -49.099 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: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -581.960798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.960798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.205489 (E_RNA) where: Base-Base interactions energy: -428.565 where: short stacking energy: -163.091 Base-Backbone interact. energy: -0.001 local terms energy: -153.862626 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -525.892614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.892614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.155952 (E_RNA) where: Base-Base interactions energy: -399.448 where: short stacking energy: -145.052 Base-Backbone interact. energy: -0.624 local terms energy: -126.673120 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -485.496932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.496932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.190390 (E_RNA) where: Base-Base interactions energy: -377.843 where: short stacking energy: -145.980 Base-Backbone interact. energy: 2.395 local terms energy: -114.742218 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -34.191 Dist. restrs. and SS energy: 4.693 (S_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: 316 Temperature: 1.300000 Total energy: -519.282901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.282901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.841157 (E_RNA) where: Base-Base interactions energy: -384.781 where: short stacking energy: -139.110 Base-Backbone interact. energy: 1.834 local terms energy: -136.894593 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -37.071 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: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -409.860268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.860268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.461704 (E_RNA) where: Base-Base interactions energy: -309.726 where: short stacking energy: -114.736 Base-Backbone interact. energy: -0.679 local terms energy: -112.760916 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -29.780 Dist. restrs. and SS energy: 9.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.704 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -617.169025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.169025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.389331 (E_RNA) where: Base-Base interactions energy: -458.049 where: short stacking energy: -174.602 Base-Backbone interact. energy: -0.124 local terms energy: -159.216369 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -48.786 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: 317 Temperature: 0.950000 Total energy: -611.500546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.500546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.720217 (E_RNA) where: Base-Base interactions energy: -447.425 where: short stacking energy: -176.377 Base-Backbone interact. energy: -0.239 local terms energy: -164.056193 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -598.352993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.352993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.017437 (E_RNA) where: Base-Base interactions energy: -439.862 where: short stacking energy: -175.433 Base-Backbone interact. energy: -0.645 local terms energy: -158.680827 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -594.253231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.253231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.467930 (E_RNA) where: Base-Base interactions energy: -436.950 where: short stacking energy: -169.928 Base-Backbone interact. energy: -0.043 local terms energy: -157.474648 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -50.071 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: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -585.868615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.868615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.320971 (E_RNA) where: Base-Base interactions energy: -437.348 where: short stacking energy: -169.341 Base-Backbone interact. energy: -0.043 local terms energy: -148.929886 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -582.211244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.211244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.316794 (E_RNA) where: Base-Base interactions energy: -428.059 where: short stacking energy: -165.406 Base-Backbone interact. energy: -0.291 local terms energy: -153.966139 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -51.250 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: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -523.945474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.945474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.674897 (E_RNA) where: Base-Base interactions energy: -389.908 where: short stacking energy: -147.199 Base-Backbone interact. energy: 1.009 local terms energy: -135.975866 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -526.561666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.561666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.262933 (E_RNA) where: Base-Base interactions energy: -403.134 where: short stacking energy: -151.465 Base-Backbone interact. energy: 0.252 local terms energy: -124.380721 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -479.931729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.931729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.331161 (E_RNA) where: Base-Base interactions energy: -363.984 where: short stacking energy: -137.726 Base-Backbone interact. energy: 1.753 local terms energy: -122.100138 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -40.949 Dist. restrs. and SS energy: 4.399 (S_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: 317 Temperature: 1.350000 Total energy: -405.393618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.393618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.141287 (E_RNA) where: Base-Base interactions energy: -314.536 where: short stacking energy: -114.875 Base-Backbone interact. energy: -0.347 local terms energy: -102.003387 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -24.675 Dist. restrs. and SS energy: 8.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.746 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -619.282219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.282219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.333256 (E_RNA) where: Base-Base interactions energy: -458.064 where: short stacking energy: -174.941 Base-Backbone interact. energy: -0.001 local terms energy: -161.268614 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -609.024005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.024005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.193969 (E_RNA) where: Base-Base interactions energy: -440.543 where: short stacking energy: -174.685 Base-Backbone interact. energy: -0.002 local terms energy: -168.648800 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -600.499378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.499378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.569087 (E_RNA) where: Base-Base interactions energy: -438.392 where: short stacking energy: -163.083 Base-Backbone interact. energy: -0.042 local terms energy: -162.956772 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -596.838918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.838918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.989018 (E_RNA) where: Base-Base interactions energy: -441.999 where: short stacking energy: -172.733 Base-Backbone interact. energy: -0.001 local terms energy: -154.988673 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -597.712661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.712661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.093784 (E_RNA) where: Base-Base interactions energy: -440.522 where: short stacking energy: -171.834 Base-Backbone interact. energy: -0.001 local terms energy: -157.571363 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -47.692 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: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -590.029676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.029676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.337864 (E_RNA) where: Base-Base interactions energy: -432.481 where: short stacking energy: -167.084 Base-Backbone interact. energy: -0.005 local terms energy: -157.852623 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -534.575147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.575147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.093790 (E_RNA) where: Base-Base interactions energy: -391.894 where: short stacking energy: -147.406 Base-Backbone interact. energy: -0.451 local terms energy: -142.749405 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -37.633 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: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -515.271679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.271679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.059958 (E_RNA) where: Base-Base interactions energy: -383.511 where: short stacking energy: -144.541 Base-Backbone interact. energy: -0.255 local terms energy: -132.293353 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -39.260 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: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -508.161378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.161378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.158734 (E_RNA) where: Base-Base interactions energy: -390.658 where: short stacking energy: -144.604 Base-Backbone interact. energy: 0.458 local terms energy: -122.958888 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -8.563 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 4.997 (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: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -449.744136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.744136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.208730 (E_RNA) where: Base-Base interactions energy: -343.330 where: short stacking energy: -126.734 Base-Backbone interact. energy: -1.435 local terms energy: -116.443147 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -26.812 Dist. restrs. and SS energy: 11.465 (S_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: 319 Temperature: 0.900000 Total energy: -614.384843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.384843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.649468 (E_RNA) where: Base-Base interactions energy: -444.611 where: short stacking energy: -174.529 Base-Backbone interact. energy: -0.216 local terms energy: -169.822988 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -53.354 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: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -604.694284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.694284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.961220 (E_RNA) where: Base-Base interactions energy: -444.032 where: short stacking energy: -172.300 Base-Backbone interact. energy: -0.001 local terms energy: -165.195891 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.267 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -600.069043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.069043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.315243 (E_RNA) where: Base-Base interactions energy: -443.480 where: short stacking energy: -171.544 Base-Backbone interact. energy: -0.300 local terms energy: -156.534823 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -51.226 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: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -595.341855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.341855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.480182 (E_RNA) where: Base-Base interactions energy: -436.386 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.165 local terms energy: -159.188180 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -587.222258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.222258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.492974 (E_RNA) where: Base-Base interactions energy: -427.894 where: short stacking energy: -168.101 Base-Backbone interact. energy: -0.003 local terms energy: -159.595387 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -48.963 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: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -573.437407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.437407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.681955 (E_RNA) where: Base-Base interactions energy: -428.756 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.157 local terms energy: -144.769259 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -49.071 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: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -533.208440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.208440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.773129 (E_RNA) where: Base-Base interactions energy: -397.799 where: short stacking energy: -149.064 Base-Backbone interact. energy: 2.504 local terms energy: -138.478215 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -40.616 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: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -507.377572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.377572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.827445 (E_RNA) where: Base-Base interactions energy: -396.366 where: short stacking energy: -146.802 Base-Backbone interact. energy: 2.916 local terms energy: -118.377406 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 4.450 (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: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -513.518089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.518089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.950184 (E_RNA) where: Base-Base interactions energy: -387.435 where: short stacking energy: -142.215 Base-Backbone interact. energy: -0.024 local terms energy: -127.359960 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -415.326167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.326167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.809148 (E_RNA) where: Base-Base interactions energy: -320.120 where: short stacking energy: -115.123 Base-Backbone interact. energy: -0.807 local terms energy: -108.882741 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -27.735 Dist. restrs. and SS energy: 14.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -613.484908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.484908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.571184 (E_RNA) where: Base-Base interactions energy: -446.931 where: short stacking energy: -169.073 Base-Backbone interact. energy: -0.009 local terms energy: -166.630845 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -608.813162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.813162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.170910 (E_RNA) where: Base-Base interactions energy: -443.600 where: short stacking energy: -172.308 Base-Backbone interact. energy: -0.074 local terms energy: -165.496298 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -50.612 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: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -601.773893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.773893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.286487 (E_RNA) where: Base-Base interactions energy: -439.983 where: short stacking energy: -169.304 Base-Backbone interact. energy: -0.001 local terms energy: -162.302340 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -596.486776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.486776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.901850 (E_RNA) where: Base-Base interactions energy: -435.695 where: short stacking energy: -171.605 Base-Backbone interact. energy: -0.002 local terms energy: -161.205406 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -590.655536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.655536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.058450 (E_RNA) where: Base-Base interactions energy: -431.242 where: short stacking energy: -174.657 Base-Backbone interact. energy: -0.004 local terms energy: -159.812934 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -52.026 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: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -583.535171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.535171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.973487 (E_RNA) where: Base-Base interactions energy: -431.831 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.000 local terms energy: -152.141679 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -47.018 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: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -523.044653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.044653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.819561 (E_RNA) where: Base-Base interactions energy: -394.078 where: short stacking energy: -145.612 Base-Backbone interact. energy: 0.315 local terms energy: -130.057544 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -511.495257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.495257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.253595 (E_RNA) where: Base-Base interactions energy: -382.889 where: short stacking energy: -138.114 Base-Backbone interact. energy: 0.743 local terms energy: -135.108211 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 5.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -520.359076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.359076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.995333 (E_RNA) where: Base-Base interactions energy: -404.789 where: short stacking energy: -149.194 Base-Backbone interact. energy: 3.406 local terms energy: -119.611967 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -397.299094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.299094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.731801 (E_RNA) where: Base-Base interactions energy: -301.838 where: short stacking energy: -99.015 Base-Backbone interact. energy: -1.994 local terms energy: -105.900302 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -25.577 Dist. restrs. and SS energy: 12.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -607.397711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.397711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.641480 (E_RNA) where: Base-Base interactions energy: -446.670 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.004 local terms energy: -160.968038 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -50.252 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: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -605.775842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.775842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.301538 (E_RNA) where: Base-Base interactions energy: -442.795 where: short stacking energy: -168.237 Base-Backbone interact. energy: -0.002 local terms energy: -163.955320 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -599.605885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.605885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.832792 (E_RNA) where: Base-Base interactions energy: -440.902 where: short stacking energy: -173.497 Base-Backbone interact. energy: -0.281 local terms energy: -158.650167 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -49.458 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: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -599.802847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.802847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.008593 (E_RNA) where: Base-Base interactions energy: -438.296 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.001 local terms energy: -161.711263 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -594.304032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.304032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.495880 (E_RNA) where: Base-Base interactions energy: -439.598 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.156 local terms energy: -154.742248 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -51.811 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: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -536.263873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.263873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.572365 (E_RNA) where: Base-Base interactions energy: -410.171 where: short stacking energy: -150.145 Base-Backbone interact. energy: -0.086 local terms energy: -126.315458 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -582.711724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.711724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.281291 (E_RNA) where: Base-Base interactions energy: -430.977 where: short stacking energy: -167.353 Base-Backbone interact. energy: -0.632 local terms energy: -151.672153 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -48.922 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: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -516.673887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.673887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.380919 (E_RNA) where: Base-Base interactions energy: -390.375 where: short stacking energy: -150.209 Base-Backbone interact. energy: 3.811 local terms energy: -131.005880 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -511.808518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.808518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.120203 (E_RNA) where: Base-Base interactions energy: -381.895 where: short stacking energy: -141.812 Base-Backbone interact. energy: -0.439 local terms energy: -132.786054 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 3.312 (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: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -414.807616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.807616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.957438 (E_RNA) where: Base-Base interactions energy: -309.413 where: short stacking energy: -111.427 Base-Backbone interact. energy: -1.046 local terms energy: -116.498002 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -26.171 Dist. restrs. and SS energy: 12.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -610.245790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.245790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.578258 (E_RNA) where: Base-Base interactions energy: -455.532 where: short stacking energy: -179.328 Base-Backbone interact. energy: -0.001 local terms energy: -155.045200 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -602.311114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.311114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.717329 (E_RNA) where: Base-Base interactions energy: -444.828 where: short stacking energy: -172.792 Base-Backbone interact. energy: -0.001 local terms energy: -157.888772 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -600.242281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.242281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.647845 (E_RNA) where: Base-Base interactions energy: -443.485 where: short stacking energy: -165.033 Base-Backbone interact. energy: -0.000 local terms energy: -157.271988 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -595.128121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.128121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.428099 (E_RNA) where: Base-Base interactions energy: -440.610 where: short stacking energy: -170.149 Base-Backbone interact. energy: -0.003 local terms energy: -154.814632 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -544.502382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.502382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.244590 (E_RNA) where: Base-Base interactions energy: -400.188 where: short stacking energy: -153.273 Base-Backbone interact. energy: -0.682 local terms energy: -144.374595 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -39.363 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: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -582.900889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.900889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.960305 (E_RNA) where: Base-Base interactions energy: -436.579 where: short stacking energy: -171.654 Base-Backbone interact. energy: -0.009 local terms energy: -146.371555 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -567.785657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.785657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.119469 (E_RNA) where: Base-Base interactions energy: -418.585 where: short stacking energy: -161.513 Base-Backbone interact. energy: -0.000 local terms energy: -149.533616 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -48.609 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: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -525.679630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.679630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.334885 (E_RNA) where: Base-Base interactions energy: -399.214 where: short stacking energy: -155.040 Base-Backbone interact. energy: 1.908 local terms energy: -130.631854 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -11.062 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -514.259138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.259138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.618556 (E_RNA) where: Base-Base interactions energy: -390.581 where: short stacking energy: -150.366 Base-Backbone interact. energy: -0.871 local terms energy: -126.166312 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -420.445991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.445991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.616043 (E_RNA) where: Base-Base interactions energy: -321.842 where: short stacking energy: -115.406 Base-Backbone interact. energy: -0.899 local terms energy: -104.875148 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -25.733 Dist. restrs. and SS energy: 7.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -611.586796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.586796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.772768 (E_RNA) where: Base-Base interactions energy: -446.225 where: short stacking energy: -170.950 Base-Backbone interact. energy: -0.001 local terms energy: -165.671554 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -603.880369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.880369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.338036 (E_RNA) where: Base-Base interactions energy: -438.695 where: short stacking energy: -170.972 Base-Backbone interact. energy: -0.006 local terms energy: -165.637349 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -51.085 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: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -609.293447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.293447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.888943 (E_RNA) where: Base-Base interactions energy: -445.110 where: short stacking energy: -171.994 Base-Backbone interact. energy: -0.000 local terms energy: -164.778575 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -591.950535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.950535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.944684 (E_RNA) where: Base-Base interactions energy: -433.037 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.616 local terms energy: -159.292275 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -547.981394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.981394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.380664 (E_RNA) where: Base-Base interactions energy: -413.294 where: short stacking energy: -152.608 Base-Backbone interact. energy: -1.024 local terms energy: -134.062399 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -37.626 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: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -580.041752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.041752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.396452 (E_RNA) where: Base-Base interactions energy: -426.533 where: short stacking energy: -161.218 Base-Backbone interact. energy: -0.291 local terms energy: -153.572262 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -578.475742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.475742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.657716 (E_RNA) where: Base-Base interactions energy: -435.840 where: short stacking energy: -161.840 Base-Backbone interact. energy: -0.003 local terms energy: -142.814758 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -510.571196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.571196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.784939 (E_RNA) where: Base-Base interactions energy: -393.132 where: short stacking energy: -151.742 Base-Backbone interact. energy: -1.046 local terms energy: -117.606976 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -496.671888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.671888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.987704 (E_RNA) where: Base-Base interactions energy: -376.150 where: short stacking energy: -130.666 Base-Backbone interact. energy: 1.712 local terms energy: -122.549737 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -37.683 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: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -399.066873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.066873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.142538 (E_RNA) where: Base-Base interactions energy: -291.829 where: short stacking energy: -105.733 Base-Backbone interact. energy: 0.351 local terms energy: -116.664755 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -27.119 Dist. restrs. and SS energy: 9.076 (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: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -611.139534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.139534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.490285 (E_RNA) where: Base-Base interactions energy: -445.375 where: short stacking energy: -176.644 Base-Backbone interact. energy: -0.243 local terms energy: -165.872422 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -49.897 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: 5 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -602.994510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.994510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.516320 (E_RNA) where: Base-Base interactions energy: -439.467 where: short stacking energy: -172.608 Base-Backbone interact. energy: -0.435 local terms energy: -163.614257 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -607.680877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.680877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.901955 (E_RNA) where: Base-Base interactions energy: -442.427 where: short stacking energy: -168.059 Base-Backbone interact. energy: -0.015 local terms energy: -165.459822 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -52.056 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: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -596.888613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.888613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.091829 (E_RNA) where: Base-Base interactions energy: -441.595 where: short stacking energy: -167.475 Base-Backbone interact. energy: -0.001 local terms energy: -155.495443 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -582.487390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.487390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.613690 (E_RNA) where: Base-Base interactions energy: -430.529 where: short stacking energy: -164.159 Base-Backbone interact. energy: -0.814 local terms energy: -151.271188 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -536.788832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.788832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.109826 (E_RNA) where: Base-Base interactions energy: -401.745 where: short stacking energy: -142.508 Base-Backbone interact. energy: -0.909 local terms energy: -134.455891 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -37.620 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: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -583.113425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.113425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.387706 (E_RNA) where: Base-Base interactions energy: -434.779 where: short stacking energy: -168.295 Base-Backbone interact. energy: -0.001 local terms energy: -148.607534 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -48.831 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: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -522.480236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.480236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.252821 (E_RNA) where: Base-Base interactions energy: -390.356 where: short stacking energy: -140.603 Base-Backbone interact. energy: 0.073 local terms energy: -132.969034 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -502.052232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.052232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.633614 (E_RNA) where: Base-Base interactions energy: -384.685 where: short stacking energy: -144.502 Base-Backbone interact. energy: -0.058 local terms energy: -117.891088 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -37.502 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: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -434.812381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.812381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.310291 (E_RNA) where: Base-Base interactions energy: -333.371 where: short stacking energy: -129.912 Base-Backbone interact. energy: 4.553 local terms energy: -113.492830 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -30.135 Dist. restrs. and SS energy: 7.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -608.181462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.181462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.363577 (E_RNA) where: Base-Base interactions energy: -446.941 where: short stacking energy: -172.812 Base-Backbone interact. energy: -0.002 local terms energy: -161.420451 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -48.331 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: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -614.228871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.228871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.382846 (E_RNA) where: Base-Base interactions energy: -456.292 where: short stacking energy: -178.723 Base-Backbone interact. energy: -0.000 local terms energy: -158.090720 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -51.509 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: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -597.469880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.469880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.822833 (E_RNA) where: Base-Base interactions energy: -437.768 where: short stacking energy: -172.297 Base-Backbone interact. energy: -0.281 local terms energy: -159.774360 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -590.328957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.328957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.699760 (E_RNA) where: Base-Base interactions energy: -436.209 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.001 local terms energy: -154.489953 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -594.402569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.402569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.890738 (E_RNA) where: Base-Base interactions energy: -436.493 where: short stacking energy: -172.043 Base-Backbone interact. energy: -0.001 local terms energy: -158.396617 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -49.038 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: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -589.640665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.640665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.286604 (E_RNA) where: Base-Base interactions energy: -440.381 where: short stacking energy: -172.874 Base-Backbone interact. energy: -0.006 local terms energy: -149.899794 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -48.208 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: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -528.065302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.065302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.771762 (E_RNA) where: Base-Base interactions energy: -398.035 where: short stacking energy: -150.011 Base-Backbone interact. energy: 2.000 local terms energy: -132.736845 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -41.707 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -521.726134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.726134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.489871 (E_RNA) where: Base-Base interactions energy: -397.903 where: short stacking energy: -148.032 Base-Backbone interact. energy: -1.586 local terms energy: -123.001022 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -41.810 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -508.889591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.889591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.581645 (E_RNA) where: Base-Base interactions energy: -371.964 where: short stacking energy: -143.742 Base-Backbone interact. energy: -0.422 local terms energy: -137.352851 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -403.867831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.867831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.749568 (E_RNA) where: Base-Base interactions energy: -300.764 where: short stacking energy: -107.564 Base-Backbone interact. energy: -0.466 local terms energy: -115.519856 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -27.853 Dist. restrs. and SS energy: 12.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -617.535870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.535870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.566370 (E_RNA) where: Base-Base interactions energy: -447.300 where: short stacking energy: -173.413 Base-Backbone interact. energy: -0.001 local terms energy: -170.266073 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -608.796823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.796823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.455215 (E_RNA) where: Base-Base interactions energy: -442.293 where: short stacking energy: -173.429 Base-Backbone interact. energy: -0.042 local terms energy: -167.121027 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -49.795 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: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -599.355677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.355677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.590142 (E_RNA) where: Base-Base interactions energy: -434.099 where: short stacking energy: -168.771 Base-Backbone interact. energy: -0.041 local terms energy: -165.450136 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -51.707 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: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -597.258673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.258673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.283457 (E_RNA) where: Base-Base interactions energy: -437.784 where: short stacking energy: -165.307 Base-Backbone interact. energy: -0.000 local terms energy: -159.498621 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -590.135488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.135488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.475795 (E_RNA) where: Base-Base interactions energy: -443.492 where: short stacking energy: -166.158 Base-Backbone interact. energy: -0.042 local terms energy: -146.941680 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -49.576 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: 326 Temperature: 1.150000 Total energy: -576.052513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.052513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.644872 (E_RNA) where: Base-Base interactions energy: -427.956 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.004 local terms energy: -148.684712 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -50.255 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: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -530.730002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.730002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.721802 (E_RNA) where: Base-Base interactions energy: -404.813 where: short stacking energy: -153.650 Base-Backbone interact. energy: -0.767 local terms energy: -126.142057 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -38.421 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: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -526.481347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.481347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.284542 (E_RNA) where: Base-Base interactions energy: -399.419 where: short stacking energy: -150.829 Base-Backbone interact. energy: 0.786 local terms energy: -128.652318 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -509.881607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.881607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.172015 (E_RNA) where: Base-Base interactions energy: -390.221 where: short stacking energy: -149.131 Base-Backbone interact. energy: 1.177 local terms energy: -124.227554 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -39.161 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.099 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -403.602774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.602774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.326240 (E_RNA) where: Base-Base interactions energy: -303.850 where: short stacking energy: -110.117 Base-Backbone interact. energy: 1.518 local terms energy: -107.993854 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -24.157 Dist. restrs. and SS energy: 6.723 (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: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -613.991192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.991192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.475325 (E_RNA) where: Base-Base interactions energy: -453.232 where: short stacking energy: -172.473 Base-Backbone interact. energy: -0.000 local terms energy: -161.243138 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -51.201 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: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -615.246945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.246945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.360990 (E_RNA) where: Base-Base interactions energy: -451.755 where: short stacking energy: -174.637 Base-Backbone interact. energy: -0.000 local terms energy: -163.606011 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -606.119283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.119283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.408410 (E_RNA) where: Base-Base interactions energy: -446.328 where: short stacking energy: -176.330 Base-Backbone interact. energy: -0.018 local terms energy: -160.062229 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -599.972473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.972473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.383502 (E_RNA) where: Base-Base interactions energy: -437.750 where: short stacking energy: -171.560 Base-Backbone interact. energy: -0.001 local terms energy: -162.632462 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -48.551 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: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -576.853097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.853097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.940329 (E_RNA) where: Base-Base interactions energy: -428.303 where: short stacking energy: -163.878 Base-Backbone interact. energy: -0.001 local terms energy: -148.636698 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -575.330266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.330266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.492251 (E_RNA) where: Base-Base interactions energy: -423.836 where: short stacking energy: -158.343 Base-Backbone interact. energy: -0.004 local terms energy: -151.651959 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -48.586 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: 327 Temperature: 1.200000 Total energy: -534.072174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.072174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.877011 (E_RNA) where: Base-Base interactions energy: -388.732 where: short stacking energy: -150.074 Base-Backbone interact. energy: -0.584 local terms energy: -145.560441 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -503.448268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.448268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.807597 (E_RNA) where: Base-Base interactions energy: -368.691 where: short stacking energy: -133.273 Base-Backbone interact. energy: 0.613 local terms energy: -137.729135 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 2.359 (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: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -508.666786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.666786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.342421 (E_RNA) where: Base-Base interactions energy: -388.341 where: short stacking energy: -143.675 Base-Backbone interact. energy: 4.140 local terms energy: -130.141320 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 5.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -405.417501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.417501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.943556 (E_RNA) where: Base-Base interactions energy: -310.695 where: short stacking energy: -108.383 Base-Backbone interact. energy: -0.331 local terms energy: -100.917731 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -26.773 Dist. restrs. and SS energy: 6.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -617.314397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.314397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.428786 (E_RNA) where: Base-Base interactions energy: -449.792 where: short stacking energy: -172.851 Base-Backbone interact. energy: -0.501 local terms energy: -167.136199 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -612.397867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.397867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.524738 (E_RNA) where: Base-Base interactions energy: -446.759 where: short stacking energy: -174.476 Base-Backbone interact. energy: -0.218 local terms energy: -165.548413 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -602.388927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.388927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.547078 (E_RNA) where: Base-Base interactions energy: -443.464 where: short stacking energy: -170.076 Base-Backbone interact. energy: -0.577 local terms energy: -158.506507 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -49.056 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: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -596.625957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.625957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.866936 (E_RNA) where: Base-Base interactions energy: -433.072 where: short stacking energy: -161.082 Base-Backbone interact. energy: -0.003 local terms energy: -163.791869 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -51.059 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: 328 Temperature: 1.100000 Total energy: -583.100844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.100844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.313740 (E_RNA) where: Base-Base interactions energy: -427.812 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.575 local terms energy: -154.926421 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -577.573243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.573243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.806272 (E_RNA) where: Base-Base interactions energy: -427.316 where: short stacking energy: -165.891 Base-Backbone interact. energy: -0.488 local terms energy: -150.002659 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -48.919 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: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -533.441554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.441554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.769854 (E_RNA) where: Base-Base interactions energy: -402.609 where: short stacking energy: -145.032 Base-Backbone interact. energy: 2.979 local terms energy: -134.139677 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -41.928 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: 328 Temperature: 1.250000 Total energy: -504.369378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.369378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.826076 (E_RNA) where: Base-Base interactions energy: -374.454 where: short stacking energy: -140.526 Base-Backbone interact. energy: 0.905 local terms energy: -132.276988 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -511.668797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.668797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.157474 (E_RNA) where: Base-Base interactions energy: -377.634 where: short stacking energy: -136.402 Base-Backbone interact. energy: -0.025 local terms energy: -140.498691 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -413.652219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.652219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.709927 (E_RNA) where: Base-Base interactions energy: -295.864 where: short stacking energy: -109.720 Base-Backbone interact. energy: -0.595 local terms energy: -129.250352 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -28.496 Dist. restrs. and SS energy: 12.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -613.969660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.969660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.086014 (E_RNA) where: Base-Base interactions energy: -447.496 where: short stacking energy: -168.782 Base-Backbone interact. energy: -0.023 local terms energy: -166.566701 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -616.562652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.562652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.698067 (E_RNA) where: Base-Base interactions energy: -443.853 where: short stacking energy: -166.645 Base-Backbone interact. energy: -0.004 local terms energy: -172.841059 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -52.372 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: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -599.547821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.547821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.846854 (E_RNA) where: Base-Base interactions energy: -433.919 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.001 local terms energy: -165.926805 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -50.985 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: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -587.761724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.761724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.955577 (E_RNA) where: Base-Base interactions energy: -433.852 where: short stacking energy: -165.207 Base-Backbone interact. energy: -0.001 local terms energy: -154.103361 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -591.390847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.390847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.625063 (E_RNA) where: Base-Base interactions energy: -441.474 where: short stacking energy: -170.401 Base-Backbone interact. energy: -0.576 local terms energy: -150.043115 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.234 (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: 1 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -577.740004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.740004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.226363 (E_RNA) where: Base-Base interactions energy: -429.231 where: short stacking energy: -168.157 Base-Backbone interact. energy: -0.255 local terms energy: -149.031398 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -522.899140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.899140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.428367 (E_RNA) where: Base-Base interactions energy: -387.369 where: short stacking energy: -141.373 Base-Backbone interact. energy: 0.123 local terms energy: -137.183249 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 1.529 (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: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -505.335623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.335623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.757651 (E_RNA) where: Base-Base interactions energy: -385.259 where: short stacking energy: -144.938 Base-Backbone interact. energy: -0.654 local terms energy: -124.851087 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -35.309 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -507.881771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.881771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.147366 (E_RNA) where: Base-Base interactions energy: -380.688 where: short stacking energy: -140.733 Base-Backbone interact. energy: 3.820 local terms energy: -132.279200 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -37.730 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: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -424.197265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.197265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.662393 (E_RNA) where: Base-Base interactions energy: -312.994 where: short stacking energy: -110.710 Base-Backbone interact. energy: -0.171 local terms energy: -121.497618 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -28.000 Dist. restrs. and SS energy: 10.465 (S_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: 330 Temperature: 0.900000 Total energy: -619.260459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.260459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.574186 (E_RNA) where: Base-Base interactions energy: -452.921 where: short stacking energy: -172.378 Base-Backbone interact. energy: -0.041 local terms energy: -166.612085 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -50.016 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: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -610.176322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.176322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.722941 (E_RNA) where: Base-Base interactions energy: -448.592 where: short stacking energy: -176.143 Base-Backbone interact. energy: -0.239 local terms energy: -161.891814 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -599.947781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.947781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.843782 (E_RNA) where: Base-Base interactions energy: -440.124 where: short stacking energy: -170.441 Base-Backbone interact. energy: -0.043 local terms energy: -160.677212 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.896 (S_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: 330 Temperature: 1.050000 Total energy: -596.012086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.012086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.669212 (E_RNA) where: Base-Base interactions energy: -438.131 where: short stacking energy: -175.351 Base-Backbone interact. energy: -0.292 local terms energy: -158.246540 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -49.467 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: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -588.095775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.095775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.258007 (E_RNA) where: Base-Base interactions energy: -443.032 where: short stacking energy: -176.029 Base-Backbone interact. energy: -0.166 local terms energy: -145.160336 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -582.462951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.462951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.917475 (E_RNA) where: Base-Base interactions energy: -425.302 where: short stacking energy: -163.633 Base-Backbone interact. energy: -0.003 local terms energy: -157.612794 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -49.555 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: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -517.350405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.350405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.966834 (E_RNA) where: Base-Base interactions energy: -393.495 where: short stacking energy: -141.901 Base-Backbone interact. energy: 0.310 local terms energy: -124.782193 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -37.914 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: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -514.882871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.882871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.432717 (E_RNA) where: Base-Base interactions energy: -381.235 where: short stacking energy: -141.657 Base-Backbone interact. energy: -3.387 local terms energy: -132.810625 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -499.403864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.403864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.734117 (E_RNA) where: Base-Base interactions energy: -375.382 where: short stacking energy: -137.529 Base-Backbone interact. energy: 3.260 local terms energy: -132.612234 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -38.899 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -437.586110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.586110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.960219 (E_RNA) where: Base-Base interactions energy: -326.850 where: short stacking energy: -120.952 Base-Backbone interact. energy: -0.622 local terms energy: -119.886137 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -28.795 Dist. restrs. and SS energy: 9.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -616.045888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.045888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.608328 (E_RNA) where: Base-Base interactions energy: -445.351 where: short stacking energy: -172.262 Base-Backbone interact. energy: -0.001 local terms energy: -171.256143 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -50.715 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: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -609.686891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.686891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.778150 (E_RNA) where: Base-Base interactions energy: -454.971 where: short stacking energy: -179.478 Base-Backbone interact. energy: -0.001 local terms energy: -154.806964 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -602.149367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.149367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.265154 (E_RNA) where: Base-Base interactions energy: -435.857 where: short stacking energy: -168.089 Base-Backbone interact. energy: -0.003 local terms energy: -166.405196 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -51.548 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: 331 Temperature: 1.050000 Total energy: -609.325207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.325207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.613113 (E_RNA) where: Base-Base interactions energy: -442.573 where: short stacking energy: -171.124 Base-Backbone interact. energy: -0.001 local terms energy: -167.039720 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -50.148 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: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -584.071815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.071815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.443995 (E_RNA) where: Base-Base interactions energy: -428.702 where: short stacking energy: -163.289 Base-Backbone interact. energy: -0.003 local terms energy: -155.739136 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -48.306 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: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -605.390315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.390315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.008426 (E_RNA) where: Base-Base interactions energy: -442.913 where: short stacking energy: -171.271 Base-Backbone interact. energy: -0.001 local terms energy: -163.341396 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -532.901764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.901764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.613537 (E_RNA) where: Base-Base interactions energy: -399.689 where: short stacking energy: -147.076 Base-Backbone interact. energy: 1.729 local terms energy: -135.806733 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -39.551 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -511.992970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.992970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.777388 (E_RNA) where: Base-Base interactions energy: -363.647 where: short stacking energy: -134.096 Base-Backbone interact. energy: -1.031 local terms energy: -151.099217 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -42.634 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -507.904557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.904557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.168449 (E_RNA) where: Base-Base interactions energy: -392.340 where: short stacking energy: -144.574 Base-Backbone interact. energy: -0.941 local terms energy: -117.887626 where: bonds (distance) C4'-P energy: -12.068 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -37.074 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: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -413.819680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.819680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.445197 (E_RNA) where: Base-Base interactions energy: -326.888 where: short stacking energy: -113.002 Base-Backbone interact. energy: -0.206 local terms energy: -90.351661 where: bonds (distance) C4'-P energy: -8.526 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -28.600 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -609.507183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.507183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.586445 (E_RNA) where: Base-Base interactions energy: -446.827 where: short stacking energy: -173.714 Base-Backbone interact. energy: -0.001 local terms energy: -162.758738 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -609.069608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.069608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.662225 (E_RNA) where: Base-Base interactions energy: -442.788 where: short stacking energy: -173.164 Base-Backbone interact. energy: -0.001 local terms energy: -166.873361 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -597.311222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.311222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.729476 (E_RNA) where: Base-Base interactions energy: -440.167 where: short stacking energy: -172.016 Base-Backbone interact. energy: -0.001 local terms energy: -157.561673 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -48.191 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: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -596.942836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.942836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.281846 (E_RNA) where: Base-Base interactions energy: -436.951 where: short stacking energy: -172.818 Base-Backbone interact. energy: -0.177 local terms energy: -160.153883 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -592.373414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.373414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.857528 (E_RNA) where: Base-Base interactions energy: -439.025 where: short stacking energy: -167.118 Base-Backbone interact. energy: -0.414 local terms energy: -153.418727 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -585.451830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.451830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.665425 (E_RNA) where: Base-Base interactions energy: -436.064 where: short stacking energy: -170.386 Base-Backbone interact. energy: -0.003 local terms energy: -149.598383 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -49.864 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: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -515.134956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.134956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.769205 (E_RNA) where: Base-Base interactions energy: -395.259 where: short stacking energy: -144.696 Base-Backbone interact. energy: -0.267 local terms energy: -124.243334 where: bonds (distance) C4'-P energy: -9.471 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -535.579712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.579712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.815133 (E_RNA) where: Base-Base interactions energy: -401.467 where: short stacking energy: -148.755 Base-Backbone interact. energy: 1.127 local terms energy: -135.497898 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 0.235 (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: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -421.473365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.473365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.801419 (E_RNA) where: Base-Base interactions energy: -316.114 where: short stacking energy: -113.922 Base-Backbone interact. energy: 1.784 local terms energy: -116.281724 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -29.083 Dist. restrs. and SS energy: 7.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -507.820758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.820758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.124690 (E_RNA) where: Base-Base interactions energy: -384.705 where: short stacking energy: -140.431 Base-Backbone interact. energy: -1.660 local terms energy: -123.760361 where: bonds (distance) C4'-P energy: -12.010 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -34.610 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -616.366727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.366727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.426980 (E_RNA) where: Base-Base interactions energy: -451.098 where: short stacking energy: -175.522 Base-Backbone interact. energy: -0.123 local terms energy: -165.205776 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -48.850 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: 333 Temperature: 0.950000 Total energy: -605.109704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.109704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.357023 (E_RNA) where: Base-Base interactions energy: -449.166 where: short stacking energy: -172.076 Base-Backbone interact. energy: -0.122 local terms energy: -156.068990 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -52.390 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: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -605.247032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.247032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.369094 (E_RNA) where: Base-Base interactions energy: -437.966 where: short stacking energy: -165.853 Base-Backbone interact. energy: -0.000 local terms energy: -167.402380 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -595.410951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.410951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.947150 (E_RNA) where: Base-Base interactions energy: -439.208 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.124 local terms energy: -156.615074 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -598.761639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.761639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.942517 (E_RNA) where: Base-Base interactions energy: -446.796 where: short stacking energy: -170.307 Base-Backbone interact. energy: -0.042 local terms energy: -152.668721 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -570.802821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.802821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.120597 (E_RNA) where: Base-Base interactions energy: -424.460 where: short stacking energy: -163.455 Base-Backbone interact. energy: -0.042 local terms energy: -146.618317 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -518.094208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.094208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.479018 (E_RNA) where: Base-Base interactions energy: -380.868 where: short stacking energy: -140.888 Base-Backbone interact. energy: -0.208 local terms energy: -140.403381 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -42.795 Dist. restrs. and SS energy: 3.385 (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: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -535.629703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.629703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.136164 (E_RNA) where: Base-Base interactions energy: -394.767 where: short stacking energy: -144.027 Base-Backbone interact. energy: -0.401 local terms energy: -141.286098 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -416.977226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.977226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.549433 (E_RNA) where: Base-Base interactions energy: -310.753 where: short stacking energy: -109.310 Base-Backbone interact. energy: -0.707 local terms energy: -113.088546 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -26.873 Dist. restrs. and SS energy: 7.572 (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: 333 Temperature: 1.350000 Total energy: -483.092712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.092712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.092953 (E_RNA) where: Base-Base interactions energy: -366.721 where: short stacking energy: -131.919 Base-Backbone interact. energy: -1.112 local terms energy: -117.259992 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -33.262 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -611.880464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.880464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.026842 (E_RNA) where: Base-Base interactions energy: -449.000 where: short stacking energy: -173.443 Base-Backbone interact. energy: -0.219 local terms energy: -162.807731 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -50.312 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: 334 Temperature: 0.950000 Total energy: -607.006158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.006158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.281012 (E_RNA) where: Base-Base interactions energy: -439.721 where: short stacking energy: -168.132 Base-Backbone interact. energy: -0.001 local terms energy: -167.558718 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -601.401995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.401995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.809728 (E_RNA) where: Base-Base interactions energy: -441.259 where: short stacking energy: -169.356 Base-Backbone interact. energy: -0.001 local terms energy: -160.549610 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -596.181516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.181516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.347911 (E_RNA) where: Base-Base interactions energy: -433.706 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.001 local terms energy: -162.640877 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -49.153 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: 1 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -591.686902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.686902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.776300 (E_RNA) where: Base-Base interactions energy: -436.933 where: short stacking energy: -170.337 Base-Backbone interact. energy: -0.284 local terms energy: -154.558888 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -49.558 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: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -575.064074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.064074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.250778 (E_RNA) where: Base-Base interactions energy: -434.687 where: short stacking energy: -163.333 Base-Backbone interact. energy: 0.022 local terms energy: -140.585850 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -527.033122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.033122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.459744 (E_RNA) where: Base-Base interactions energy: -397.407 where: short stacking energy: -146.434 Base-Backbone interact. energy: 0.859 local terms energy: -131.969553 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -515.859236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.859236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.346107 (E_RNA) where: Base-Base interactions energy: -385.061 where: short stacking energy: -143.541 Base-Backbone interact. energy: 7.735 local terms energy: -139.019649 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -513.161672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.161672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.425957 (E_RNA) where: Base-Base interactions energy: -382.638 where: short stacking energy: -138.599 Base-Backbone interact. energy: 0.635 local terms energy: -135.423181 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 4.264 (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: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -388.540100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.540100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.333839 (E_RNA) where: Base-Base interactions energy: -299.262 where: short stacking energy: -111.194 Base-Backbone interact. energy: -0.436 local terms energy: -101.078510 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -23.872 Dist. restrs. and SS energy: 10.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -609.485609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.485609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.969172 (E_RNA) where: Base-Base interactions energy: -451.037 where: short stacking energy: -179.039 Base-Backbone interact. energy: -0.001 local terms energy: -158.931329 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -50.248 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: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -608.392357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.392357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.534932 (E_RNA) where: Base-Base interactions energy: -444.529 where: short stacking energy: -170.889 Base-Backbone interact. energy: -0.001 local terms energy: -164.005061 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -606.357250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.357250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.537584 (E_RNA) where: Base-Base interactions energy: -451.768 where: short stacking energy: -170.237 Base-Backbone interact. energy: -0.003 local terms energy: -154.767083 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -48.034 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: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -589.910353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.910353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.402048 (E_RNA) where: Base-Base interactions energy: -440.437 where: short stacking energy: -170.497 Base-Backbone interact. energy: -0.280 local terms energy: -149.685039 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -50.560 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: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -589.175919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.175919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.609415 (E_RNA) where: Base-Base interactions energy: -432.413 where: short stacking energy: -171.683 Base-Backbone interact. energy: -0.041 local terms energy: -157.155019 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -540.250037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.250037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.720925 (E_RNA) where: Base-Base interactions energy: -402.902 where: short stacking energy: -152.292 Base-Backbone interact. energy: 0.878 local terms energy: -138.697103 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -555.563491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.563491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.119433 (E_RNA) where: Base-Base interactions energy: -414.835 where: short stacking energy: -156.203 Base-Backbone interact. energy: -0.240 local terms energy: -141.044321 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -47.609 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: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -493.763457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.763457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.985786 (E_RNA) where: Base-Base interactions energy: -357.527 where: short stacking energy: -132.911 Base-Backbone interact. energy: 0.088 local terms energy: -140.546915 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 4.222 (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: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -494.274480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.274480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.055410 (E_RNA) where: Base-Base interactions energy: -359.969 where: short stacking energy: -140.008 Base-Backbone interact. energy: -0.792 local terms energy: -135.294703 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 1.781 (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: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -402.638789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.638789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.040739 (E_RNA) where: Base-Base interactions energy: -306.372 where: short stacking energy: -114.095 Base-Backbone interact. energy: 0.857 local terms energy: -107.525530 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -25.363 Dist. restrs. and SS energy: 10.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -616.236587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.236587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.654648 (E_RNA) where: Base-Base interactions energy: -453.298 where: short stacking energy: -176.823 Base-Backbone interact. energy: -0.001 local terms energy: -163.355807 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -51.846 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: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -608.599735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.599735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.841317 (E_RNA) where: Base-Base interactions energy: -448.072 where: short stacking energy: -172.486 Base-Backbone interact. energy: -0.001 local terms energy: -160.768350 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -592.951641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.951641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.672960 (E_RNA) where: Base-Base interactions energy: -440.517 where: short stacking energy: -172.313 Base-Backbone interact. energy: -0.010 local terms energy: -153.146182 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -595.902984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.902984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.410942 (E_RNA) where: Base-Base interactions energy: -438.216 where: short stacking energy: -173.113 Base-Backbone interact. energy: -0.006 local terms energy: -160.196124 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.008 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -554.530196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.530196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.029524 (E_RNA) where: Base-Base interactions energy: -409.405 where: short stacking energy: -157.586 Base-Backbone interact. energy: -0.509 local terms energy: -145.491917 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -589.941563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.941563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.340090 (E_RNA) where: Base-Base interactions energy: -435.410 where: short stacking energy: -169.237 Base-Backbone interact. energy: -0.241 local terms energy: -154.689350 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -49.098 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: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -577.434755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.434755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.939379 (E_RNA) where: Base-Base interactions energy: -432.894 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.042 local terms energy: -145.003257 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -49.426 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: 336 Temperature: 1.250000 Total energy: -499.595093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.595093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.435752 (E_RNA) where: Base-Base interactions energy: -374.964 where: short stacking energy: -132.115 Base-Backbone interact. energy: -1.181 local terms energy: -124.290940 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -521.912758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.912758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.201597 (E_RNA) where: Base-Base interactions energy: -387.734 where: short stacking energy: -142.281 Base-Backbone interact. energy: -0.090 local terms energy: -134.377466 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -37.610 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: 336 Temperature: 1.350000 Total energy: -409.481980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.481980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.544503 (E_RNA) where: Base-Base interactions energy: -306.189 where: short stacking energy: -119.642 Base-Backbone interact. energy: -0.332 local terms energy: -116.023187 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -30.923 Dist. restrs. and SS energy: 13.063 (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: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -620.509901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.509901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.912203 (E_RNA) where: Base-Base interactions energy: -455.941 where: short stacking energy: -171.920 Base-Backbone interact. energy: -0.000 local terms energy: -164.971305 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -51.649 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: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -606.418723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.418723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.802254 (E_RNA) where: Base-Base interactions energy: -448.972 where: short stacking energy: -174.587 Base-Backbone interact. energy: -0.003 local terms energy: -157.827838 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -51.083 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: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -596.368585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.368585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.770598 (E_RNA) where: Base-Base interactions energy: -440.653 where: short stacking energy: -173.991 Base-Backbone interact. energy: -0.002 local terms energy: -156.115210 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -48.485 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: 337 Temperature: 1.050000 Total energy: -590.094319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.094319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.456609 (E_RNA) where: Base-Base interactions energy: -420.536 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.007 local terms energy: -173.077963 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.165 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -537.523850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.523850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.825084 (E_RNA) where: Base-Base interactions energy: -409.422 where: short stacking energy: -151.814 Base-Backbone interact. energy: 2.462 local terms energy: -130.864814 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -39.406 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: 337 Temperature: 1.150000 Total energy: -577.158847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.158847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.379433 (E_RNA) where: Base-Base interactions energy: -428.162 where: short stacking energy: -166.534 Base-Backbone interact. energy: -0.001 local terms energy: -149.217109 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -48.634 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: 337 Temperature: 1.200000 Total energy: -578.378860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.378860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.806683 (E_RNA) where: Base-Base interactions energy: -429.592 where: short stacking energy: -165.946 Base-Backbone interact. energy: -0.180 local terms energy: -149.035347 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -49.317 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: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -516.316709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.316709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.862028 (E_RNA) where: Base-Base interactions energy: -385.388 where: short stacking energy: -140.488 Base-Backbone interact. energy: 0.946 local terms energy: -132.420176 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -37.305 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: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -501.876101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.876101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.599280 (E_RNA) where: Base-Base interactions energy: -375.930 where: short stacking energy: -138.714 Base-Backbone interact. energy: 0.140 local terms energy: -126.809060 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -35.937 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -427.916953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.916953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.933451 (E_RNA) where: Base-Base interactions energy: -312.460 where: short stacking energy: -118.475 Base-Backbone interact. energy: 5.465 local terms energy: -125.938128 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -32.921 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -613.151030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.151030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.272287 (E_RNA) where: Base-Base interactions energy: -447.810 where: short stacking energy: -178.386 Base-Backbone interact. energy: -0.001 local terms energy: -165.461790 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -609.189070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.189070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.509653 (E_RNA) where: Base-Base interactions energy: -452.126 where: short stacking energy: -174.638 Base-Backbone interact. energy: -0.001 local terms energy: -157.382977 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -50.237 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: 1 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -597.331622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.331622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.549768 (E_RNA) where: Base-Base interactions energy: -443.457 where: short stacking energy: -171.273 Base-Backbone interact. energy: -0.076 local terms energy: -155.578000 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -594.095998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.095998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.235857 (E_RNA) where: Base-Base interactions energy: -442.545 where: short stacking energy: -173.559 Base-Backbone interact. energy: -0.239 local terms energy: -151.451357 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -580.179781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.179781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.471497 (E_RNA) where: Base-Base interactions energy: -430.906 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.001 local terms energy: -149.564724 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -534.855092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.855092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.388354 (E_RNA) where: Base-Base interactions energy: -389.207 where: short stacking energy: -147.050 Base-Backbone interact. energy: -0.342 local terms energy: -145.838808 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -38.066 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: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -571.710662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.710662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.070796 (E_RNA) where: Base-Base interactions energy: -427.116 where: short stacking energy: -164.020 Base-Backbone interact. energy: -0.702 local terms energy: -144.252348 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -528.506532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.506532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.772990 (E_RNA) where: Base-Base interactions energy: -406.938 where: short stacking energy: -150.329 Base-Backbone interact. energy: -0.496 local terms energy: -121.339755 where: bonds (distance) C4'-P energy: -8.419 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -498.787943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.787943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.119763 (E_RNA) where: Base-Base interactions energy: -372.723 where: short stacking energy: -137.408 Base-Backbone interact. energy: -0.546 local terms energy: -130.850502 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 5.332 (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: 338 Temperature: 1.350000 Total energy: -392.974546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.974546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.662379 (E_RNA) where: Base-Base interactions energy: -300.540 where: short stacking energy: -100.889 Base-Backbone interact. energy: -0.115 local terms energy: -101.007004 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 8.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -615.168542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.168542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.464154 (E_RNA) where: Base-Base interactions energy: -456.368 where: short stacking energy: -172.483 Base-Backbone interact. energy: -0.004 local terms energy: -159.092119 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -50.521 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: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -617.256491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.256491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.445880 (E_RNA) where: Base-Base interactions energy: -449.948 where: short stacking energy: -171.576 Base-Backbone interact. energy: -0.001 local terms energy: -167.496983 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -51.164 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: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -600.765441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.765441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.782356 (E_RNA) where: Base-Base interactions energy: -446.189 where: short stacking energy: -168.415 Base-Backbone interact. energy: -0.163 local terms energy: -154.727909 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -587.646944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.646944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.928784 (E_RNA) where: Base-Base interactions energy: -436.089 where: short stacking energy: -167.057 Base-Backbone interact. energy: -0.413 local terms energy: -151.427739 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -590.956179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.956179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.136722 (E_RNA) where: Base-Base interactions energy: -433.336 where: short stacking energy: -169.471 Base-Backbone interact. energy: -0.000 local terms energy: -157.800494 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -578.403584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.403584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.589133 (E_RNA) where: Base-Base interactions energy: -441.502 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.004 local terms energy: -137.083905 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -48.315 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: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -540.081153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.081153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.337955 (E_RNA) where: Base-Base interactions energy: -397.585 where: short stacking energy: -150.956 Base-Backbone interact. energy: 2.014 local terms energy: -147.680125 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -42.288 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.913 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -511.195918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.195918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.139388 (E_RNA) where: Base-Base interactions energy: -384.271 where: short stacking energy: -141.187 Base-Backbone interact. energy: 1.025 local terms energy: -131.893438 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 3.943 (S_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: 339 Temperature: 1.300000 Total energy: -524.881985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.881985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.971831 (E_RNA) where: Base-Base interactions energy: -383.404 where: short stacking energy: -143.455 Base-Backbone interact. energy: -1.318 local terms energy: -141.249847 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -39.829 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: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -413.889471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.889471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.142456 (E_RNA) where: Base-Base interactions energy: -325.352 where: short stacking energy: -110.094 Base-Backbone interact. energy: -0.871 local terms energy: -93.919387 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: -27.640 Dist. restrs. and SS energy: 6.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -602.772942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.772942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.054902 (E_RNA) where: Base-Base interactions energy: -447.289 where: short stacking energy: -173.747 Base-Backbone interact. energy: -0.393 local terms energy: -155.373086 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -48.430 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: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -602.153472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.153472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.487434 (E_RNA) where: Base-Base interactions energy: -439.727 where: short stacking energy: -168.659 Base-Backbone interact. energy: -0.157 local terms energy: -162.604048 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -49.809 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: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -600.919628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.919628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.953011 (E_RNA) where: Base-Base interactions energy: -444.923 where: short stacking energy: -172.114 Base-Backbone interact. energy: -0.001 local terms energy: -156.029474 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -593.958926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.958926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.131837 (E_RNA) where: Base-Base interactions energy: -436.017 where: short stacking energy: -164.678 Base-Backbone interact. energy: -0.001 local terms energy: -158.113851 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -49.423 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: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -590.196803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.196803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.485229 (E_RNA) where: Base-Base interactions energy: -433.787 where: short stacking energy: -169.440 Base-Backbone interact. energy: -1.166 local terms energy: -155.532441 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -576.362219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.362219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.130019 (E_RNA) where: Base-Base interactions energy: -433.404 where: short stacking energy: -172.629 Base-Backbone interact. energy: -0.331 local terms energy: -143.394643 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -532.963567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.963567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.161964 (E_RNA) where: Base-Base interactions energy: -395.958 where: short stacking energy: -148.835 Base-Backbone interact. energy: 0.079 local terms energy: -138.156482 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -528.944383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.944383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.020996 (E_RNA) where: Base-Base interactions energy: -399.255 where: short stacking energy: -149.394 Base-Backbone interact. energy: -0.555 local terms energy: -132.211534 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -36.588 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -522.203632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.203632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.746800 (E_RNA) where: Base-Base interactions energy: -388.500 where: short stacking energy: -147.005 Base-Backbone interact. energy: 3.781 local terms energy: -138.028493 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -40.003 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: 340 Temperature: 1.350000 Total energy: -420.649061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.649061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.854910 (E_RNA) where: Base-Base interactions energy: -324.864 where: short stacking energy: -117.160 Base-Backbone interact. energy: 8.738 local terms energy: -119.728672 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -30.898 Dist. restrs. and SS energy: 15.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -598.519034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.519034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.701274 (E_RNA) where: Base-Base interactions energy: -440.559 where: short stacking energy: -166.030 Base-Backbone interact. energy: -0.577 local terms energy: -157.564935 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -609.037841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.037841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.393932 (E_RNA) where: Base-Base interactions energy: -444.146 where: short stacking energy: -171.093 Base-Backbone interact. energy: -0.122 local terms energy: -165.125640 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -605.347778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.347778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.505246 (E_RNA) where: Base-Base interactions energy: -444.478 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.001 local terms energy: -161.026799 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -596.765495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.765495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.950167 (E_RNA) where: Base-Base interactions energy: -442.768 where: short stacking energy: -171.323 Base-Backbone interact. energy: -0.041 local terms energy: -154.141251 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -581.628734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.628734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.994976 (E_RNA) where: Base-Base interactions energy: -432.199 where: short stacking energy: -164.714 Base-Backbone interact. energy: -0.001 local terms energy: -149.794705 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -48.365 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: 341 Temperature: 1.150000 Total energy: -573.047212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.047212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.610214 (E_RNA) where: Base-Base interactions energy: -426.244 where: short stacking energy: -162.208 Base-Backbone interact. energy: -0.002 local terms energy: -147.363585 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -520.274620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.274620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.715020 (E_RNA) where: Base-Base interactions energy: -391.819 where: short stacking energy: -146.501 Base-Backbone interact. energy: 0.300 local terms energy: -129.870435 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -526.104176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.104176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.602558 (E_RNA) where: Base-Base interactions energy: -400.230 where: short stacking energy: -140.202 Base-Backbone interact. energy: -0.488 local terms energy: -125.884742 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -39.814 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: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -515.297833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.297833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.509621 (E_RNA) where: Base-Base interactions energy: -387.540 where: short stacking energy: -142.776 Base-Backbone interact. energy: 4.850 local terms energy: -135.818745 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 3.212 (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: 341 Temperature: 1.350000 Total energy: -408.962196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.962196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.177059 (E_RNA) where: Base-Base interactions energy: -301.896 where: short stacking energy: -122.408 Base-Backbone interact. energy: -1.742 local terms energy: -117.539089 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -33.897 Dist. restrs. and SS energy: 12.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -617.360933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.360933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.721959 (E_RNA) where: Base-Base interactions energy: -449.629 where: short stacking energy: -175.009 Base-Backbone interact. energy: -0.041 local terms energy: -168.052146 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -52.327 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -605.803473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.803473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.979739 (E_RNA) where: Base-Base interactions energy: -452.933 where: short stacking energy: -178.591 Base-Backbone interact. energy: -0.241 local terms energy: -152.805138 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -47.460 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: 342 Temperature: 1.000000 Total energy: -609.449214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.449214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.880973 (E_RNA) where: Base-Base interactions energy: -437.411 where: short stacking energy: -170.203 Base-Backbone interact. energy: -0.157 local terms energy: -172.312653 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -49.273 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: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -585.676283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.676283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.197020 (E_RNA) where: Base-Base interactions energy: -435.426 where: short stacking energy: -169.747 Base-Backbone interact. energy: -0.001 local terms energy: -150.769288 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -50.232 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: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -592.763056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.763056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.139104 (E_RNA) where: Base-Base interactions energy: -437.162 where: short stacking energy: -170.885 Base-Backbone interact. energy: -0.731 local terms energy: -155.246053 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -49.519 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: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -570.646910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.646910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.184017 (E_RNA) where: Base-Base interactions energy: -428.613 where: short stacking energy: -164.262 Base-Backbone interact. energy: -0.001 local terms energy: -142.569737 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -48.532 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: 342 Temperature: 1.200000 Total energy: -515.892860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.892860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.793937 (E_RNA) where: Base-Base interactions energy: -393.136 where: short stacking energy: -141.953 Base-Backbone interact. energy: -0.197 local terms energy: -126.461203 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -511.654680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.654680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.004615 (E_RNA) where: Base-Base interactions energy: -387.428 where: short stacking energy: -139.028 Base-Backbone interact. energy: 4.748 local terms energy: -130.324750 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -508.230089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.230089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.385907 (E_RNA) where: Base-Base interactions energy: -390.409 where: short stacking energy: -141.393 Base-Backbone interact. energy: 0.911 local terms energy: -119.888410 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -36.136 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: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -404.081043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.081043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.161699 (E_RNA) where: Base-Base interactions energy: -296.739 where: short stacking energy: -115.913 Base-Backbone interact. energy: -1.016 local terms energy: -116.406617 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -27.037 Dist. restrs. and SS energy: 10.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -612.275068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.275068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.540260 (E_RNA) where: Base-Base interactions energy: -448.692 where: short stacking energy: -172.144 Base-Backbone interact. energy: -0.001 local terms energy: -163.847340 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -47.715 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: 343 Temperature: 0.950000 Total energy: -619.248743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.248743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.342770 (E_RNA) where: Base-Base interactions energy: -452.865 where: short stacking energy: -171.096 Base-Backbone interact. energy: -0.289 local terms energy: -166.188115 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -50.266 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: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -600.084694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.084694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.369635 (E_RNA) where: Base-Base interactions energy: -448.347 where: short stacking energy: -173.430 Base-Backbone interact. energy: -0.163 local terms energy: -151.859791 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -596.780017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.780017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.133940 (E_RNA) where: Base-Base interactions energy: -438.362 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.002 local terms energy: -158.770127 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -589.380125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.380125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.601876 (E_RNA) where: Base-Base interactions energy: -437.502 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.001 local terms energy: -152.099613 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -519.345917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.345917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.831832 (E_RNA) where: Base-Base interactions energy: -393.892 where: short stacking energy: -140.719 Base-Backbone interact. energy: 0.762 local terms energy: -127.121833 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -565.907465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.907465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.410619 (E_RNA) where: Base-Base interactions energy: -425.293 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.282 local terms energy: -140.835709 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -46.125 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: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -525.400337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.400337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.924694 (E_RNA) where: Base-Base interactions energy: -397.002 where: short stacking energy: -147.077 Base-Backbone interact. energy: -1.346 local terms energy: -127.576188 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -511.936763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.936763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.558478 (E_RNA) where: Base-Base interactions energy: -381.360 where: short stacking energy: -142.413 Base-Backbone interact. energy: -0.181 local terms energy: -131.017323 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -37.319 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: 343 Temperature: 1.350000 Total energy: -378.196109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.196109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.338330 (E_RNA) where: Base-Base interactions energy: -273.711 where: short stacking energy: -109.656 Base-Backbone interact. energy: -0.124 local terms energy: -117.503564 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -29.381 Dist. restrs. and SS energy: 13.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -611.174220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.174220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.735533 (E_RNA) where: Base-Base interactions energy: -446.297 where: short stacking energy: -177.325 Base-Backbone interact. energy: -0.010 local terms energy: -165.428691 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -50.086 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: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -613.071817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.071817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.404785 (E_RNA) where: Base-Base interactions energy: -456.995 where: short stacking energy: -178.365 Base-Backbone interact. energy: -0.001 local terms energy: -156.408677 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -52.563 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: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -590.701528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.701528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.908443 (E_RNA) where: Base-Base interactions energy: -440.837 where: short stacking energy: -171.106 Base-Backbone interact. energy: -0.003 local terms energy: -150.068783 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -49.339 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: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -593.397718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.397718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.420104 (E_RNA) where: Base-Base interactions energy: -433.964 where: short stacking energy: -168.001 Base-Backbone interact. energy: -0.002 local terms energy: -160.453437 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -585.969611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.969611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.380931 (E_RNA) where: Base-Base interactions energy: -431.788 where: short stacking energy: -166.634 Base-Backbone interact. energy: -0.580 local terms energy: -154.013271 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -49.169 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: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -527.952846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.952846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.436439 (E_RNA) where: Base-Base interactions energy: -400.862 where: short stacking energy: -146.907 Base-Backbone interact. energy: -0.399 local terms energy: -127.175539 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -38.213 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: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -567.708138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.708138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.137018 (E_RNA) where: Base-Base interactions energy: -414.929 where: short stacking energy: -153.885 Base-Backbone interact. energy: -0.647 local terms energy: -152.560760 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -49.421 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: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -531.570801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.570801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.450074 (E_RNA) where: Base-Base interactions energy: -391.241 where: short stacking energy: -141.841 Base-Backbone interact. energy: 2.187 local terms energy: -143.396487 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: 0.879 (S_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: 344 Temperature: 1.300000 Total energy: -516.600549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.600549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.928257 (E_RNA) where: Base-Base interactions energy: -386.938 where: short stacking energy: -143.812 Base-Backbone interact. energy: 5.534 local terms energy: -136.524250 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 1.328 (S_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: 344 Temperature: 1.350000 Total energy: -402.616026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.616026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.537010 (E_RNA) where: Base-Base interactions energy: -315.825 where: short stacking energy: -113.495 Base-Backbone interact. energy: 0.322 local terms energy: -95.033900 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -5.523 tors. eta vs tors. theta energy: -28.492 Dist. restrs. and SS energy: 7.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -615.369736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.369736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.460503 (E_RNA) where: Base-Base interactions energy: -449.812 where: short stacking energy: -173.842 Base-Backbone interact. energy: -0.543 local terms energy: -165.105493 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -615.922598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.922598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.258021 (E_RNA) where: Base-Base interactions energy: -443.788 where: short stacking energy: -169.209 Base-Backbone interact. energy: -0.001 local terms energy: -172.469025 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -595.958866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.958866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.498622 (E_RNA) where: Base-Base interactions energy: -441.427 where: short stacking energy: -166.177 Base-Backbone interact. energy: -0.001 local terms energy: -155.070760 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -50.681 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: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -588.117274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.117274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.471984 (E_RNA) where: Base-Base interactions energy: -432.792 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.239 local terms energy: -155.441317 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -50.503 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: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -584.696694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.696694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.765091 (E_RNA) where: Base-Base interactions energy: -436.595 where: short stacking energy: -168.926 Base-Backbone interact. energy: -0.004 local terms energy: -148.166030 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -569.275056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.275056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.557520 (E_RNA) where: Base-Base interactions energy: -423.289 where: short stacking energy: -160.473 Base-Backbone interact. energy: -0.002 local terms energy: -146.266464 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -536.062311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.062311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.558479 (E_RNA) where: Base-Base interactions energy: -393.836 where: short stacking energy: -143.840 Base-Backbone interact. energy: 1.708 local terms energy: -144.430421 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -40.390 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: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -515.961285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.961285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.056297 (E_RNA) where: Base-Base interactions energy: -394.801 where: short stacking energy: -149.659 Base-Backbone interact. energy: -0.126 local terms energy: -122.128756 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 1.095 (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: 345 Temperature: 1.300000 Total energy: -499.647966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.647966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.768651 (E_RNA) where: Base-Base interactions energy: -370.503 where: short stacking energy: -135.467 Base-Backbone interact. energy: -0.504 local terms energy: -130.761033 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 2.121 (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: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -379.065272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.065272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.334845 (E_RNA) where: Base-Base interactions energy: -299.349 where: short stacking energy: -100.754 Base-Backbone interact. energy: 3.906 local terms energy: -97.891715 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -22.271 Dist. restrs. and SS energy: 14.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -619.849022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.849022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.232348 (E_RNA) where: Base-Base interactions energy: -449.507 where: short stacking energy: -175.204 Base-Backbone interact. energy: -0.005 local terms energy: -170.720027 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -50.590 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: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -610.638674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.638674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.739554 (E_RNA) where: Base-Base interactions energy: -446.921 where: short stacking energy: -175.439 Base-Backbone interact. energy: -0.009 local terms energy: -163.809198 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -49.866 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: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -604.445880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.445880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.618101 (E_RNA) where: Base-Base interactions energy: -442.408 where: short stacking energy: -174.449 Base-Backbone interact. energy: -0.003 local terms energy: -162.207602 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -599.319829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.319829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.720676 (E_RNA) where: Base-Base interactions energy: -439.095 where: short stacking energy: -170.421 Base-Backbone interact. energy: -0.001 local terms energy: -160.624643 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -48.214 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: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -586.738150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.738150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.246507 (E_RNA) where: Base-Base interactions energy: -439.312 where: short stacking energy: -168.182 Base-Backbone interact. energy: -0.212 local terms energy: -147.722428 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -48.785 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: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -570.213921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.213921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.360969 (E_RNA) where: Base-Base interactions energy: -423.819 where: short stacking energy: -162.229 Base-Backbone interact. energy: -0.609 local terms energy: -145.932814 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -549.719706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.719706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.092330 (E_RNA) where: Base-Base interactions energy: -410.080 where: short stacking energy: -151.962 Base-Backbone interact. energy: 0.109 local terms energy: -140.121321 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -40.910 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: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -510.603492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.603492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.589226 (E_RNA) where: Base-Base interactions energy: -385.304 where: short stacking energy: -145.122 Base-Backbone interact. energy: 0.730 local terms energy: -129.015497 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 2.986 (S_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: -504.306847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.306847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.287594 (E_RNA) where: Base-Base interactions energy: -374.597 where: short stacking energy: -143.782 Base-Backbone interact. energy: 1.291 local terms energy: -134.981755 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 3.981 (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: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -400.248690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.248690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.929165 (E_RNA) where: Base-Base interactions energy: -312.791 where: short stacking energy: -111.820 Base-Backbone interact. energy: -1.303 local terms energy: -96.834841 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -4.131 tors. eta vs tors. theta energy: -28.663 Dist. restrs. and SS energy: 10.680 (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: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -619.224423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.224423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.333499 (E_RNA) where: Base-Base interactions energy: -452.489 where: short stacking energy: -171.496 Base-Backbone interact. energy: -0.002 local terms energy: -166.842792 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -52.762 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: 347 Temperature: 0.950000 Total energy: -606.390690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.390690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.479507 (E_RNA) where: Base-Base interactions energy: -450.851 where: short stacking energy: -173.662 Base-Backbone interact. energy: -0.281 local terms energy: -155.348263 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -597.235419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.235419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.417306 (E_RNA) where: Base-Base interactions energy: -437.886 where: short stacking energy: -168.457 Base-Backbone interact. energy: -0.009 local terms energy: -159.522062 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -586.672462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.672462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.572238 (E_RNA) where: Base-Base interactions energy: -433.447 where: short stacking energy: -172.581 Base-Backbone interact. energy: -0.413 local terms energy: -153.712006 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -598.908111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.908111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.439580 (E_RNA) where: Base-Base interactions energy: -443.484 where: short stacking energy: -173.987 Base-Backbone interact. energy: -0.123 local terms energy: -155.832763 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -580.082220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.082220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.299710 (E_RNA) where: Base-Base interactions energy: -419.246 where: short stacking energy: -162.902 Base-Backbone interact. energy: -0.001 local terms energy: -161.541393 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -538.281266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.281266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.346162 (E_RNA) where: Base-Base interactions energy: -403.395 where: short stacking energy: -152.120 Base-Backbone interact. energy: -1.752 local terms energy: -134.198798 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -530.148237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.148237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.754273 (E_RNA) where: Base-Base interactions energy: -391.878 where: short stacking energy: -145.150 Base-Backbone interact. energy: -0.335 local terms energy: -139.541468 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 1.606 (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: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -490.928146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.928146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.931237 (E_RNA) where: Base-Base interactions energy: -373.441 where: short stacking energy: -137.234 Base-Backbone interact. energy: 0.463 local terms energy: -119.953187 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -39.620 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -406.689230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.689230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.755641 (E_RNA) where: Base-Base interactions energy: -310.385 where: short stacking energy: -99.417 Base-Backbone interact. energy: -0.248 local terms energy: -101.122691 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -11.296 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -24.860 Dist. restrs. and SS energy: 5.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -616.063121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.063121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.577369 (E_RNA) where: Base-Base interactions energy: -454.223 where: short stacking energy: -175.512 Base-Backbone interact. energy: -0.048 local terms energy: -162.306137 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -605.734931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.734931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.900238 (E_RNA) where: Base-Base interactions energy: -448.256 where: short stacking energy: -173.048 Base-Backbone interact. energy: -0.282 local terms energy: -157.362347 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -51.108 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: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -599.339616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.339616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.162222 (E_RNA) where: Base-Base interactions energy: -439.113 where: short stacking energy: -173.203 Base-Backbone interact. energy: -0.001 local terms energy: -161.048436 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -602.301690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.301690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.569658 (E_RNA) where: Base-Base interactions energy: -436.577 where: short stacking energy: -168.452 Base-Backbone interact. energy: -0.041 local terms energy: -165.951441 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -590.994520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.994520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.312181 (E_RNA) where: Base-Base interactions energy: -446.337 where: short stacking energy: -170.633 Base-Backbone interact. energy: -0.000 local terms energy: -144.975298 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -586.032975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.032975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.354178 (E_RNA) where: Base-Base interactions energy: -432.528 where: short stacking energy: -167.975 Base-Backbone interact. energy: -0.000 local terms energy: -153.876801 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -532.993062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.993062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.166810 (E_RNA) where: Base-Base interactions energy: -394.490 where: short stacking energy: -140.275 Base-Backbone interact. energy: -1.152 local terms energy: -137.525320 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -534.477738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.477738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.145286 (E_RNA) where: Base-Base interactions energy: -392.079 where: short stacking energy: -152.134 Base-Backbone interact. energy: 8.155 local terms energy: -151.220991 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -44.212 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: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -504.913416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.913416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.425303 (E_RNA) where: Base-Base interactions energy: -372.943 where: short stacking energy: -134.702 Base-Backbone interact. energy: 0.294 local terms energy: -133.776174 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 1.512 (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: 348 Temperature: 1.350000 Total energy: -408.909128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.909128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.973531 (E_RNA) where: Base-Base interactions energy: -303.930 where: short stacking energy: -114.579 Base-Backbone interact. energy: -0.223 local terms energy: -111.820649 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -31.449 Dist. restrs. and SS energy: 7.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -612.268909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.268909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.690789 (E_RNA) where: Base-Base interactions energy: -439.253 where: short stacking energy: -167.228 Base-Backbone interact. energy: -0.647 local terms energy: -172.790742 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -51.478 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: 349 Temperature: 0.950000 Total energy: -610.757653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.757653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.105622 (E_RNA) where: Base-Base interactions energy: -446.865 where: short stacking energy: -172.499 Base-Backbone interact. energy: -0.043 local terms energy: -164.198241 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -51.285 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: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -605.118438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.118438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.372733 (E_RNA) where: Base-Base interactions energy: -440.000 where: short stacking energy: -170.699 Base-Backbone interact. energy: -0.014 local terms energy: -165.358455 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -49.743 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: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -589.912540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.912540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.163852 (E_RNA) where: Base-Base interactions energy: -432.464 where: short stacking energy: -172.163 Base-Backbone interact. energy: -0.008 local terms energy: -157.692282 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -587.562102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.562102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.071731 (E_RNA) where: Base-Base interactions energy: -441.311 where: short stacking energy: -170.223 Base-Backbone interact. energy: -0.000 local terms energy: -146.760202 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -48.747 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: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -574.598540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.598540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.351337 (E_RNA) where: Base-Base interactions energy: -428.385 where: short stacking energy: -164.263 Base-Backbone interact. energy: -0.001 local terms energy: -146.965283 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -49.312 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: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -518.275291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.275291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.460689 (E_RNA) where: Base-Base interactions energy: -383.001 where: short stacking energy: -136.973 Base-Backbone interact. energy: 0.468 local terms energy: -136.927130 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -38.270 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: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -517.553629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.553629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.411799 (E_RNA) where: Base-Base interactions energy: -388.323 where: short stacking energy: -139.341 Base-Backbone interact. energy: 2.976 local terms energy: -133.064708 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -40.597 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: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -508.499900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.499900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.746418 (E_RNA) where: Base-Base interactions energy: -386.703 where: short stacking energy: -141.760 Base-Backbone interact. energy: 0.972 local terms energy: -124.014927 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -434.548394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.548394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.405013 (E_RNA) where: Base-Base interactions energy: -323.941 where: short stacking energy: -121.095 Base-Backbone interact. energy: 0.600 local terms energy: -118.063780 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -27.705 Dist. restrs. and SS energy: 6.857 (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: 350 Temperature: 0.900000 Total energy: -606.420280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.420280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.696595 (E_RNA) where: Base-Base interactions energy: -442.804 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.213 local terms energy: -163.679689 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -611.726601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.726601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.286455 (E_RNA) where: Base-Base interactions energy: -454.451 where: short stacking energy: -178.570 Base-Backbone interact. energy: -0.001 local terms energy: -157.834466 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -589.950010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.950010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.378013 (E_RNA) where: Base-Base interactions energy: -429.129 where: short stacking energy: -157.625 Base-Backbone interact. energy: -0.010 local terms energy: -161.238714 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -48.844 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: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -592.428185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.428185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.582280 (E_RNA) where: Base-Base interactions energy: -438.759 where: short stacking energy: -163.137 Base-Backbone interact. energy: -0.003 local terms energy: -153.820415 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -51.135 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: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -590.334255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.334255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.487728 (E_RNA) where: Base-Base interactions energy: -439.436 where: short stacking energy: -171.086 Base-Backbone interact. energy: -0.002 local terms energy: -151.049853 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -574.614102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.614102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.268175 (E_RNA) where: Base-Base interactions energy: -432.294 where: short stacking energy: -162.840 Base-Backbone interact. energy: -0.002 local terms energy: -142.971899 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -48.584 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: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -527.705700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.705700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.163087 (E_RNA) where: Base-Base interactions energy: -393.881 where: short stacking energy: -147.109 Base-Backbone interact. energy: -0.200 local terms energy: -135.081293 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -513.854864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.854864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.396864 (E_RNA) where: Base-Base interactions energy: -382.976 where: short stacking energy: -141.059 Base-Backbone interact. energy: 0.220 local terms energy: -133.640115 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -35.230 Dist. restrs. and SS energy: 2.542 (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: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -504.738590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.738590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.957773 (E_RNA) where: Base-Base interactions energy: -389.640 where: short stacking energy: -149.410 Base-Backbone interact. energy: -0.106 local terms energy: -116.212102 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 1.219 (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: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -448.651960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.651960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.958539 (E_RNA) where: Base-Base interactions energy: -337.990 where: short stacking energy: -119.115 Base-Backbone interact. energy: 2.039 local terms energy: -115.007636 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -30.047 Dist. restrs. and SS energy: 2.307 (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: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -610.132268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.132268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.518542 (E_RNA) where: Base-Base interactions energy: -440.434 where: short stacking energy: -170.811 Base-Backbone interact. energy: -0.001 local terms energy: -170.083285 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -598.572737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.572737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.692347 (E_RNA) where: Base-Base interactions energy: -439.243 where: short stacking energy: -171.330 Base-Backbone interact. energy: -0.004 local terms energy: -159.446033 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -605.627625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.627625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.783550 (E_RNA) where: Base-Base interactions energy: -447.470 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.001 local terms energy: -158.312697 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -589.781287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.781287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.398771 (E_RNA) where: Base-Base interactions energy: -431.569 where: short stacking energy: -165.935 Base-Backbone interact. energy: -0.013 local terms energy: -158.816780 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -575.196779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.196779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.828910 (E_RNA) where: Base-Base interactions energy: -426.364 where: short stacking energy: -166.172 Base-Backbone interact. energy: -0.001 local terms energy: -149.872830 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -582.068118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.068118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.219232 (E_RNA) where: Base-Base interactions energy: -433.360 where: short stacking energy: -166.122 Base-Backbone interact. energy: -0.001 local terms energy: -148.858946 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -521.540456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.540456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.731720 (E_RNA) where: Base-Base interactions energy: -400.782 where: short stacking energy: -146.984 Base-Backbone interact. energy: 0.141 local terms energy: -121.090647 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -512.069135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.069135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.570981 (E_RNA) where: Base-Base interactions energy: -382.297 where: short stacking energy: -139.924 Base-Backbone interact. energy: -0.214 local terms energy: -132.060270 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -518.991239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.991239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.023161 (E_RNA) where: Base-Base interactions energy: -379.545 where: short stacking energy: -142.163 Base-Backbone interact. energy: -0.425 local terms energy: -140.052783 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -459.196629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.196629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.852251 (E_RNA) where: Base-Base interactions energy: -354.601 where: short stacking energy: -133.258 Base-Backbone interact. energy: -0.302 local terms energy: -108.949890 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -11.239 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -615.350342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.350342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.577422 (E_RNA) where: Base-Base interactions energy: -456.937 where: short stacking energy: -173.948 Base-Backbone interact. energy: -0.001 local terms energy: -158.638921 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -606.661746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.661746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.720734 (E_RNA) where: Base-Base interactions energy: -450.468 where: short stacking energy: -178.488 Base-Backbone interact. energy: -0.003 local terms energy: -156.249575 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -606.699522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.699522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.230118 (E_RNA) where: Base-Base interactions energy: -445.545 where: short stacking energy: -169.908 Base-Backbone interact. energy: -0.001 local terms energy: -161.684483 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -596.111380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.111380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.220439 (E_RNA) where: Base-Base interactions energy: -435.635 where: short stacking energy: -163.618 Base-Backbone interact. energy: -0.017 local terms energy: -160.568062 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -598.845196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.845196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.073768 (E_RNA) where: Base-Base interactions energy: -441.253 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.001 local terms energy: -157.820450 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -576.092699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.092699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.523143 (E_RNA) where: Base-Base interactions energy: -436.738 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.779 local terms energy: -139.005607 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -514.081472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.081472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.912225 (E_RNA) where: Base-Base interactions energy: -386.674 where: short stacking energy: -140.639 Base-Backbone interact. energy: 0.458 local terms energy: -128.696592 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -520.731982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.731982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.775693 (E_RNA) where: Base-Base interactions energy: -394.486 where: short stacking energy: -146.910 Base-Backbone interact. energy: -0.431 local terms energy: -126.858837 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -506.031821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.031821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.613639 (E_RNA) where: Base-Base interactions energy: -380.131 where: short stacking energy: -139.098 Base-Backbone interact. energy: 2.317 local terms energy: -128.800290 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -38.130 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: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -499.358724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.358724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.480737 (E_RNA) where: Base-Base interactions energy: -384.561 where: short stacking energy: -140.439 Base-Backbone interact. energy: -0.212 local terms energy: -120.707548 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 6.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -610.751694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.751694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.904640 (E_RNA) where: Base-Base interactions energy: -450.888 where: short stacking energy: -170.068 Base-Backbone interact. energy: -0.004 local terms energy: -160.012630 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -48.927 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: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -603.433200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.433200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.642870 (E_RNA) where: Base-Base interactions energy: -450.002 where: short stacking energy: -178.291 Base-Backbone interact. energy: -0.124 local terms energy: -153.893875 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -605.409782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.409782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.587834 (E_RNA) where: Base-Base interactions energy: -444.615 where: short stacking energy: -172.212 Base-Backbone interact. energy: -0.000 local terms energy: -160.972105 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -595.176574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.176574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.351395 (E_RNA) where: Base-Base interactions energy: -436.171 where: short stacking energy: -170.827 Base-Backbone interact. energy: -0.578 local terms energy: -158.602227 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -51.341 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: 353 Temperature: 1.100000 Total energy: -596.305076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.305076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.636872 (E_RNA) where: Base-Base interactions energy: -442.759 where: short stacking energy: -173.372 Base-Backbone interact. energy: -0.041 local terms energy: -153.836230 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -49.741 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: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -570.401554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.401554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.813575 (E_RNA) where: Base-Base interactions energy: -434.836 where: short stacking energy: -170.528 Base-Backbone interact. energy: -0.001 local terms energy: -135.976413 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -47.613 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: 353 Temperature: 1.200000 Total energy: -519.576510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.576510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.846003 (E_RNA) where: Base-Base interactions energy: -386.161 where: short stacking energy: -139.389 Base-Backbone interact. energy: -0.519 local terms energy: -133.166395 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -38.351 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: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -516.170179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.170179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.377543 (E_RNA) where: Base-Base interactions energy: -395.125 where: short stacking energy: -144.323 Base-Backbone interact. energy: -0.651 local terms energy: -123.600786 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -32.705 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -488.322974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.322974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.710390 (E_RNA) where: Base-Base interactions energy: -365.865 where: short stacking energy: -139.559 Base-Backbone interact. energy: 0.695 local terms energy: -126.540208 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 3.387 (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: 353 Temperature: 1.350000 Total energy: -510.972723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.972723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.536186 (E_RNA) where: Base-Base interactions energy: -380.584 where: short stacking energy: -145.255 Base-Backbone interact. energy: 5.354 local terms energy: -141.307007 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 5.563 (S_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: 354 Temperature: 0.900000 Total energy: -613.144161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.144161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.626532 (E_RNA) where: Base-Base interactions energy: -443.070 where: short stacking energy: -171.943 Base-Backbone interact. energy: -0.157 local terms energy: -170.400365 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -51.387 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: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -608.023385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.023385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.257159 (E_RNA) where: Base-Base interactions energy: -441.990 where: short stacking energy: -175.583 Base-Backbone interact. energy: -0.006 local terms energy: -166.261153 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -51.350 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: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -595.911113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.911113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.397785 (E_RNA) where: Base-Base interactions energy: -442.682 where: short stacking energy: -168.086 Base-Backbone interact. energy: -0.003 local terms energy: -153.713094 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -592.441268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.441268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.356158 (E_RNA) where: Base-Base interactions energy: -428.105 where: short stacking energy: -164.816 Base-Backbone interact. energy: -0.005 local terms energy: -165.246426 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -585.790067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.790067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.449718 (E_RNA) where: Base-Base interactions energy: -428.247 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.001 local terms energy: -158.201629 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -570.400035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.400035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.137326 (E_RNA) where: Base-Base interactions energy: -432.674 where: short stacking energy: -160.595 Base-Backbone interact. energy: -0.001 local terms energy: -138.462391 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -517.408310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.408310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.890666 (E_RNA) where: Base-Base interactions energy: -385.382 where: short stacking energy: -141.105 Base-Backbone interact. energy: 0.122 local terms energy: -132.630109 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -527.221224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.221224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.285804 (E_RNA) where: Base-Base interactions energy: -390.409 where: short stacking energy: -146.683 Base-Backbone interact. energy: -0.254 local terms energy: -137.622782 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -500.818575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.818575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.517556 (E_RNA) where: Base-Base interactions energy: -370.019 where: short stacking energy: -140.500 Base-Backbone interact. energy: 0.806 local terms energy: -132.304342 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -504.228393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.228393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.377829 (E_RNA) where: Base-Base interactions energy: -368.737 where: short stacking energy: -136.754 Base-Backbone interact. energy: -0.094 local terms energy: -139.546987 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -616.696059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.696059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.923850 (E_RNA) where: Base-Base interactions energy: -442.298 where: short stacking energy: -167.339 Base-Backbone interact. energy: -0.000 local terms energy: -174.625447 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -53.070 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: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -608.215706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.215706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.548891 (E_RNA) where: Base-Base interactions energy: -446.635 where: short stacking energy: -169.147 Base-Backbone interact. energy: -1.162 local terms energy: -160.751487 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -48.477 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: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -594.998479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.998479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.425169 (E_RNA) where: Base-Base interactions energy: -435.959 where: short stacking energy: -168.900 Base-Backbone interact. energy: -0.281 local terms energy: -159.184804 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -593.617804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.617804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.032574 (E_RNA) where: Base-Base interactions energy: -438.075 where: short stacking energy: -169.945 Base-Backbone interact. energy: -0.001 local terms energy: -155.957297 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -591.256283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.256283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.342745 (E_RNA) where: Base-Base interactions energy: -448.133 where: short stacking energy: -168.675 Base-Backbone interact. energy: -0.001 local terms energy: -143.207989 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -48.453 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: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -509.930750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.930750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.022653 (E_RNA) where: Base-Base interactions energy: -383.026 where: short stacking energy: -142.710 Base-Backbone interact. energy: -0.107 local terms energy: -128.513439 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -39.164 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -573.965100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.965100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.915987 (E_RNA) where: Base-Base interactions energy: -428.147 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.001 local terms energy: -146.768619 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -48.152 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: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -505.996992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.996992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.521214 (E_RNA) where: Base-Base interactions energy: -385.552 where: short stacking energy: -143.881 Base-Backbone interact. energy: -0.694 local terms energy: -123.275388 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -504.773525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.773525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.016069 (E_RNA) where: Base-Base interactions energy: -378.434 where: short stacking energy: -135.965 Base-Backbone interact. energy: -0.839 local terms energy: -128.743204 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 3.243 (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: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -495.044150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.044150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.706294 (E_RNA) where: Base-Base interactions energy: -366.703 where: short stacking energy: -142.341 Base-Backbone interact. energy: 0.657 local terms energy: -130.660012 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -620.422077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.422077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.817575 (E_RNA) where: Base-Base interactions energy: -450.265 where: short stacking energy: -173.176 Base-Backbone interact. energy: -0.122 local terms energy: -170.430941 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -52.115 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: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -610.091027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.091027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.452278 (E_RNA) where: Base-Base interactions energy: -454.154 where: short stacking energy: -178.335 Base-Backbone interact. energy: -0.000 local terms energy: -156.297827 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -599.271191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.271191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.388656 (E_RNA) where: Base-Base interactions energy: -445.110 where: short stacking energy: -170.175 Base-Backbone interact. energy: -0.002 local terms energy: -154.276790 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -593.795203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.795203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.063779 (E_RNA) where: Base-Base interactions energy: -442.805 where: short stacking energy: -169.342 Base-Backbone interact. energy: -0.001 local terms energy: -151.258408 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -590.278120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.278120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.623272 (E_RNA) where: Base-Base interactions energy: -427.752 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.042 local terms energy: -162.828706 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -509.470676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.470676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.409184 (E_RNA) where: Base-Base interactions energy: -380.238 where: short stacking energy: -146.794 Base-Backbone interact. energy: -0.029 local terms energy: -131.475868 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 1.939 (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: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -574.359496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.359496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.861477 (E_RNA) where: Base-Base interactions energy: -426.501 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.001 local terms energy: -148.359460 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -49.615 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: 356 Temperature: 1.250000 Total energy: -526.651671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.651671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.722022 (E_RNA) where: Base-Base interactions energy: -386.450 where: short stacking energy: -146.993 Base-Backbone interact. energy: -1.209 local terms energy: -140.062640 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -519.914045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.914045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.390605 (E_RNA) where: Base-Base interactions energy: -389.842 where: short stacking energy: -144.736 Base-Backbone interact. energy: -1.107 local terms energy: -130.441961 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -38.661 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -477.798753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.798753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.029355 (E_RNA) where: Base-Base interactions energy: -351.800 where: short stacking energy: -130.243 Base-Backbone interact. energy: 0.578 local terms energy: -129.806789 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -622.802877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.802877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.105019 (E_RNA) where: Base-Base interactions energy: -452.709 where: short stacking energy: -171.112 Base-Backbone interact. energy: -0.294 local terms energy: -170.101827 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -604.548621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.548621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.711328 (E_RNA) where: Base-Base interactions energy: -447.234 where: short stacking energy: -173.852 Base-Backbone interact. energy: -0.007 local terms energy: -157.470791 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -596.973595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.973595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.290293 (E_RNA) where: Base-Base interactions energy: -435.830 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.001 local terms energy: -161.459346 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -591.459144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.459144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.294397 (E_RNA) where: Base-Base interactions energy: -430.275 where: short stacking energy: -166.892 Base-Backbone interact. energy: -0.001 local terms energy: -162.037814 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -589.013353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.013353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.078577 (E_RNA) where: Base-Base interactions energy: -446.610 where: short stacking energy: -171.474 Base-Backbone interact. energy: -0.045 local terms energy: -142.423504 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -578.198060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.198060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.938000 (E_RNA) where: Base-Base interactions energy: -433.113 where: short stacking energy: -166.721 Base-Backbone interact. energy: -0.002 local terms energy: -145.823475 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -47.397 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: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -500.340671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.340671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.007586 (E_RNA) where: Base-Base interactions energy: -377.593 where: short stacking energy: -132.037 Base-Backbone interact. energy: -0.069 local terms energy: -126.078571 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -515.999807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.999807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.705819 (E_RNA) where: Base-Base interactions energy: -387.989 where: short stacking energy: -143.996 Base-Backbone interact. energy: -0.256 local terms energy: -131.461516 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -514.847805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.847805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.945140 (E_RNA) where: Base-Base interactions energy: -378.615 where: short stacking energy: -143.387 Base-Backbone interact. energy: -1.263 local terms energy: -136.067392 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -487.550376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.550376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.640948 (E_RNA) where: Base-Base interactions energy: -360.961 where: short stacking energy: -134.466 Base-Backbone interact. energy: 0.506 local terms energy: -128.185642 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -609.777489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.777489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.856900 (E_RNA) where: Base-Base interactions energy: -449.920 where: short stacking energy: -174.875 Base-Backbone interact. energy: -0.000 local terms energy: -159.936597 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -49.905 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: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -606.467281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.467281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.621129 (E_RNA) where: Base-Base interactions energy: -440.020 where: short stacking energy: -169.277 Base-Backbone interact. energy: -0.579 local terms energy: -166.021944 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -49.980 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: 358 Temperature: 1.000000 Total energy: -593.664367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.664367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.788032 (E_RNA) where: Base-Base interactions energy: -439.407 where: short stacking energy: -175.471 Base-Backbone interact. energy: -0.001 local terms energy: -154.380251 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -600.816390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.816390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.069790 (E_RNA) where: Base-Base interactions energy: -435.673 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.003 local terms energy: -165.394304 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -579.056493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.056493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.270600 (E_RNA) where: Base-Base interactions energy: -428.533 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.007 local terms energy: -150.731305 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -49.592 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: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -572.242029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.242029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.615119 (E_RNA) where: Base-Base interactions energy: -418.462 where: short stacking energy: -158.109 Base-Backbone interact. energy: -0.156 local terms energy: -153.996554 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -43.999 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: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -531.212441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.212441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.886873 (E_RNA) where: Base-Base interactions energy: -401.790 where: short stacking energy: -150.707 Base-Backbone interact. energy: -0.852 local terms energy: -129.245116 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -36.992 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: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -493.476490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.476490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.168445 (E_RNA) where: Base-Base interactions energy: -363.622 where: short stacking energy: -136.017 Base-Backbone interact. energy: -0.019 local terms energy: -132.300054 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -514.494429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.494429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.233558 (E_RNA) where: Base-Base interactions energy: -383.507 where: short stacking energy: -142.377 Base-Backbone interact. energy: -1.361 local terms energy: -132.366476 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 2.739 (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: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -475.120512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.120512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.267325 (E_RNA) where: Base-Base interactions energy: -355.671 where: short stacking energy: -129.464 Base-Backbone interact. energy: -0.594 local terms energy: -124.002183 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 5.147 (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: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -607.007435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.007435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.360410 (E_RNA) where: Base-Base interactions energy: -442.138 where: short stacking energy: -172.798 Base-Backbone interact. energy: -0.156 local terms energy: -165.066394 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -50.442 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: 10 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -614.372671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.372671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.659770 (E_RNA) where: Base-Base interactions energy: -442.297 where: short stacking energy: -173.045 Base-Backbone interact. energy: -0.004 local terms energy: -172.359072 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -50.452 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: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -597.896228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.896228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.500873 (E_RNA) where: Base-Base interactions energy: -434.338 where: short stacking energy: -168.721 Base-Backbone interact. energy: -0.289 local terms energy: -163.873583 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -48.400 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: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -585.628058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.628058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.831627 (E_RNA) where: Base-Base interactions energy: -434.213 where: short stacking energy: -164.979 Base-Backbone interact. energy: -0.323 local terms energy: -151.295268 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -49.014 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: 359 Temperature: 1.100000 Total energy: -586.150045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.150045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.462316 (E_RNA) where: Base-Base interactions energy: -442.030 where: short stacking energy: -164.015 Base-Backbone interact. energy: -0.003 local terms energy: -144.429560 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -48.998 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: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -583.620831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.620831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.860234 (E_RNA) where: Base-Base interactions energy: -438.331 where: short stacking energy: -173.882 Base-Backbone interact. energy: -0.041 local terms energy: -145.488272 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -47.684 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: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -522.389939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.389939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.025720 (E_RNA) where: Base-Base interactions energy: -392.116 where: short stacking energy: -145.960 Base-Backbone interact. energy: 0.567 local terms energy: -131.476718 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -516.797114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.797114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.845804 (E_RNA) where: Base-Base interactions energy: -393.547 where: short stacking energy: -147.863 Base-Backbone interact. energy: -0.098 local terms energy: -124.201189 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -40.759 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: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -492.364143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.364143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.571081 (E_RNA) where: Base-Base interactions energy: -370.862 where: short stacking energy: -131.440 Base-Backbone interact. energy: 0.446 local terms energy: -123.155621 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 1.207 (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: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -465.613221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.613221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.795316 (E_RNA) where: Base-Base interactions energy: -349.451 where: short stacking energy: -127.382 Base-Backbone interact. energy: -0.735 local terms energy: -117.609113 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -608.284611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.284611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.390433 (E_RNA) where: Base-Base interactions energy: -446.882 where: short stacking energy: -171.758 Base-Backbone interact. energy: -0.001 local terms energy: -161.507358 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -609.786597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.786597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.356378 (E_RNA) where: Base-Base interactions energy: -444.339 where: short stacking energy: -173.002 Base-Backbone interact. energy: -0.279 local terms energy: -165.737584 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -49.984 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: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -606.489444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.489444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.811039 (E_RNA) where: Base-Base interactions energy: -437.954 where: short stacking energy: -170.381 Base-Backbone interact. energy: -0.008 local terms energy: -168.848496 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -614.341855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.341855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.608559 (E_RNA) where: Base-Base interactions energy: -454.844 where: short stacking energy: -180.501 Base-Backbone interact. energy: -0.001 local terms energy: -159.763192 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -585.041373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.041373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.410908 (E_RNA) where: Base-Base interactions energy: -440.905 where: short stacking energy: -165.976 Base-Backbone interact. energy: -0.003 local terms energy: -144.503097 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -564.840317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.840317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.166741 (E_RNA) where: Base-Base interactions energy: -419.027 where: short stacking energy: -158.939 Base-Backbone interact. energy: -0.409 local terms energy: -145.730701 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -46.143 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: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -516.957640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.957640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.708854 (E_RNA) where: Base-Base interactions energy: -390.364 where: short stacking energy: -150.037 Base-Backbone interact. energy: 1.878 local terms energy: -130.223329 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -521.365313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.365313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.786370 (E_RNA) where: Base-Base interactions energy: -384.873 where: short stacking energy: -143.342 Base-Backbone interact. energy: -2.590 local terms energy: -136.323229 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -35.751 Dist. restrs. and SS energy: 2.421 (S_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: 360 Temperature: 1.300000 Total energy: -503.812623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.812623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.449481 (E_RNA) where: Base-Base interactions energy: -389.277 where: short stacking energy: -147.038 Base-Backbone interact. energy: 2.902 local terms energy: -120.074535 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -485.757934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.757934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.063702 (E_RNA) where: Base-Base interactions energy: -361.604 where: short stacking energy: -125.928 Base-Backbone interact. energy: -0.045 local terms energy: -125.414716 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -615.835971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.835971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.112881 (E_RNA) where: Base-Base interactions energy: -442.667 where: short stacking energy: -170.463 Base-Backbone interact. energy: -0.124 local terms energy: -173.321887 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -50.334 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: 361 Temperature: 0.950000 Total energy: -608.746935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.746935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.889173 (E_RNA) where: Base-Base interactions energy: -448.735 where: short stacking energy: -169.094 Base-Backbone interact. energy: -0.001 local terms energy: -160.153157 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -52.194 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: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -598.873321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.873321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.155257 (E_RNA) where: Base-Base interactions energy: -438.274 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.302 local terms energy: -160.579101 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -46.053 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: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -605.761028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.761028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.324123 (E_RNA) where: Base-Base interactions energy: -448.164 where: short stacking energy: -172.947 Base-Backbone interact. energy: -0.002 local terms energy: -158.158100 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -600.130443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.130443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.940085 (E_RNA) where: Base-Base interactions energy: -436.248 where: short stacking energy: -169.181 Base-Backbone interact. energy: -0.001 local terms energy: -164.690258 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -577.989028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.989028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.359352 (E_RNA) where: Base-Base interactions energy: -433.046 where: short stacking energy: -169.033 Base-Backbone interact. energy: -0.242 local terms energy: -145.071134 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -532.453111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.453111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.971764 (E_RNA) where: Base-Base interactions energy: -398.982 where: short stacking energy: -150.103 Base-Backbone interact. energy: -0.182 local terms energy: -134.807930 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 1.519 (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: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -513.912566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.912566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.138660 (E_RNA) where: Base-Base interactions energy: -377.039 where: short stacking energy: -144.366 Base-Backbone interact. energy: -0.295 local terms energy: -139.804182 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -40.609 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: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -510.407718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.407718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.112077 (E_RNA) where: Base-Base interactions energy: -379.149 where: short stacking energy: -141.323 Base-Backbone interact. energy: 1.153 local terms energy: -133.116239 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -39.283 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: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -475.467472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.467472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.249097 (E_RNA) where: Base-Base interactions energy: -367.721 where: short stacking energy: -138.737 Base-Backbone interact. energy: -0.007 local terms energy: -112.986932 where: bonds (distance) C4'-P energy: -11.714 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -39.584 Dist. restrs. and SS energy: 4.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -614.749901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.749901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.217155 (E_RNA) where: Base-Base interactions energy: -451.122 where: short stacking energy: -173.979 Base-Backbone interact. energy: -0.001 local terms energy: -164.094139 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -52.012 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: 2, replica: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -607.384356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.384356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.590927 (E_RNA) where: Base-Base interactions energy: -449.101 where: short stacking energy: -177.695 Base-Backbone interact. energy: -0.628 local terms energy: -157.862356 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -603.040725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.040725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.274607 (E_RNA) where: Base-Base interactions energy: -443.850 where: short stacking energy: -172.232 Base-Backbone interact. energy: -0.280 local terms energy: -161.325397 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.180 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -582.403170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.403170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.540337 (E_RNA) where: Base-Base interactions energy: -425.022 where: short stacking energy: -160.907 Base-Backbone interact. energy: -0.005 local terms energy: -157.512924 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -582.852537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.852537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.094908 (E_RNA) where: Base-Base interactions energy: -423.156 where: short stacking energy: -162.102 Base-Backbone interact. energy: -0.576 local terms energy: -159.363255 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -48.997 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: 362 Temperature: 1.150000 Total energy: -579.297741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.297741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.596227 (E_RNA) where: Base-Base interactions energy: -432.995 where: short stacking energy: -168.076 Base-Backbone interact. energy: -0.000 local terms energy: -146.601085 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -526.776361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.776361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.554998 (E_RNA) where: Base-Base interactions energy: -403.872 where: short stacking energy: -148.029 Base-Backbone interact. energy: 1.036 local terms energy: -124.719935 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -41.411 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -508.554309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.554309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.614906 (E_RNA) where: Base-Base interactions energy: -380.648 where: short stacking energy: -141.414 Base-Backbone interact. energy: 4.856 local terms energy: -133.823077 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -491.711108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.711108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.792534 (E_RNA) where: Base-Base interactions energy: -365.308 where: short stacking energy: -135.408 Base-Backbone interact. energy: 4.347 local terms energy: -132.831692 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 2.081 (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: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -541.359272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.359272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.398486 (E_RNA) where: Base-Base interactions energy: -410.684 where: short stacking energy: -157.877 Base-Backbone interact. energy: 0.297 local terms energy: -133.166280 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -43.694 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -605.520649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.520649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.946442 (E_RNA) where: Base-Base interactions energy: -439.034 where: short stacking energy: -170.230 Base-Backbone interact. energy: -0.000 local terms energy: -166.912455 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -46.365 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: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -607.513561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.513561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.881153 (E_RNA) where: Base-Base interactions energy: -443.768 where: short stacking energy: -166.965 Base-Backbone interact. energy: -0.289 local terms energy: -163.823706 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -606.732005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.732005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.243446 (E_RNA) where: Base-Base interactions energy: -442.889 where: short stacking energy: -176.983 Base-Backbone interact. energy: -0.002 local terms energy: -164.353276 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -52.293 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -583.828685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.828685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.248609 (E_RNA) where: Base-Base interactions energy: -427.686 where: short stacking energy: -162.615 Base-Backbone interact. energy: -0.012 local terms energy: -156.549924 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -584.525806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.525806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.710124 (E_RNA) where: Base-Base interactions energy: -437.457 where: short stacking energy: -166.603 Base-Backbone interact. energy: -0.001 local terms energy: -147.251799 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -48.972 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: 363 Temperature: 1.150000 Total energy: -581.206526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.206526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.320573 (E_RNA) where: Base-Base interactions energy: -436.121 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.004 local terms energy: -145.195678 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -515.785533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.785533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.142554 (E_RNA) where: Base-Base interactions energy: -383.452 where: short stacking energy: -139.026 Base-Backbone interact. energy: -0.158 local terms energy: -132.532939 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -39.379 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: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -522.880635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.880635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.134332 (E_RNA) where: Base-Base interactions energy: -385.518 where: short stacking energy: -147.998 Base-Backbone interact. energy: -0.062 local terms energy: -141.554437 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -505.636549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.636549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.326455 (E_RNA) where: Base-Base interactions energy: -379.104 where: short stacking energy: -138.366 Base-Backbone interact. energy: 0.460 local terms energy: -127.682278 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -38.096 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: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -547.282333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.282333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.849405 (E_RNA) where: Base-Base interactions energy: -413.639 where: short stacking energy: -161.403 Base-Backbone interact. energy: -0.001 local terms energy: -137.981334 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.772 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -611.275151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.275151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.551714 (E_RNA) where: Base-Base interactions energy: -448.379 where: short stacking energy: -173.237 Base-Backbone interact. energy: -0.335 local terms energy: -162.838586 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -48.079 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: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -604.220197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.220197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.827029 (E_RNA) where: Base-Base interactions energy: -445.878 where: short stacking energy: -167.795 Base-Backbone interact. energy: -0.002 local terms energy: -158.947597 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -608.032199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.032199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.260454 (E_RNA) where: Base-Base interactions energy: -444.965 where: short stacking energy: -173.606 Base-Backbone interact. energy: -0.004 local terms energy: -163.291553 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -582.736555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.736555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.826043 (E_RNA) where: Base-Base interactions energy: -434.268 where: short stacking energy: -168.121 Base-Backbone interact. energy: -0.211 local terms energy: -148.347318 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -592.695114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.695114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.038563 (E_RNA) where: Base-Base interactions energy: -441.258 where: short stacking energy: -173.310 Base-Backbone interact. energy: -0.279 local terms energy: -151.501059 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -49.552 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: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -583.269435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.269435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.829091 (E_RNA) where: Base-Base interactions energy: -431.543 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.002 local terms energy: -152.284068 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -48.569 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: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -536.746707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.746707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.123575 (E_RNA) where: Base-Base interactions energy: -410.158 where: short stacking energy: -150.826 Base-Backbone interact. energy: -0.049 local terms energy: -126.917103 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -38.815 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: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -526.498933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.498933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.509190 (E_RNA) where: Base-Base interactions energy: -391.423 where: short stacking energy: -141.409 Base-Backbone interact. energy: -1.024 local terms energy: -135.061777 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -36.348 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: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -553.237140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.237140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.743124 (E_RNA) where: Base-Base interactions energy: -415.736 where: short stacking energy: -159.599 Base-Backbone interact. energy: -0.000 local terms energy: -138.007148 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -482.835283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.835283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.144961 (E_RNA) where: Base-Base interactions energy: -372.118 where: short stacking energy: -138.682 Base-Backbone interact. energy: -2.147 local terms energy: -109.879836 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -615.210348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.210348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.774062 (E_RNA) where: Base-Base interactions energy: -445.082 where: short stacking energy: -168.690 Base-Backbone interact. energy: -0.281 local terms energy: -170.411050 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -49.794 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: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -610.638755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.638755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.050852 (E_RNA) where: Base-Base interactions energy: -447.891 where: short stacking energy: -172.461 Base-Backbone interact. energy: -0.001 local terms energy: -163.158735 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -604.444511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.444511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.578960 (E_RNA) where: Base-Base interactions energy: -450.255 where: short stacking energy: -172.781 Base-Backbone interact. energy: -0.279 local terms energy: -154.045042 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -604.723251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.723251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.373610 (E_RNA) where: Base-Base interactions energy: -443.827 where: short stacking energy: -176.065 Base-Backbone interact. energy: -0.006 local terms energy: -161.540446 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -48.217 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: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -581.140103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.140103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.276628 (E_RNA) where: Base-Base interactions energy: -435.407 where: short stacking energy: -168.730 Base-Backbone interact. energy: -0.001 local terms energy: -145.868443 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -48.083 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: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -589.870079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.870079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.437053 (E_RNA) where: Base-Base interactions energy: -437.857 where: short stacking energy: -169.540 Base-Backbone interact. energy: -0.001 local terms energy: -152.579079 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -50.159 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: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -512.658926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.658926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.420717 (E_RNA) where: Base-Base interactions energy: -385.789 where: short stacking energy: -136.437 Base-Backbone interact. energy: 5.000 local terms energy: -133.631588 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -568.739820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.739820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.261742 (E_RNA) where: Base-Base interactions energy: -419.706 where: short stacking energy: -164.163 Base-Backbone interact. energy: -0.001 local terms energy: -149.555226 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -45.878 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: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -509.606626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.606626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.113397 (E_RNA) where: Base-Base interactions energy: -391.240 where: short stacking energy: -143.579 Base-Backbone interact. energy: 0.726 local terms energy: -119.599377 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -35.268 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: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -485.666700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.666700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.540732 (E_RNA) where: Base-Base interactions energy: -360.691 where: short stacking energy: -137.996 Base-Backbone interact. energy: -0.417 local terms energy: -125.433017 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -38.353 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: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -624.795597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.795597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.003582 (E_RNA) where: Base-Base interactions energy: -460.820 where: short stacking energy: -175.829 Base-Backbone interact. energy: -0.280 local terms energy: -163.903530 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -609.045481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.045481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.185864 (E_RNA) where: Base-Base interactions energy: -449.463 where: short stacking energy: -173.984 Base-Backbone interact. energy: -0.282 local terms energy: -159.440294 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -51.995 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: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -606.095015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.095015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.462500 (E_RNA) where: Base-Base interactions energy: -440.019 where: short stacking energy: -174.705 Base-Backbone interact. energy: -0.587 local terms energy: -165.856295 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -593.373530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.373530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.750076 (E_RNA) where: Base-Base interactions energy: -438.866 where: short stacking energy: -169.845 Base-Backbone interact. energy: -0.001 local terms energy: -154.883611 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -51.003 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: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -588.856872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.856872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.059465 (E_RNA) where: Base-Base interactions energy: -435.145 where: short stacking energy: -161.761 Base-Backbone interact. energy: -0.001 local terms energy: -153.913705 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -47.964 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: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -567.047911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.047911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.198652 (E_RNA) where: Base-Base interactions energy: -428.187 where: short stacking energy: -162.581 Base-Backbone interact. energy: -0.004 local terms energy: -139.007515 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -45.283 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -577.312273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.312273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.757249 (E_RNA) where: Base-Base interactions energy: -428.148 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.587 local terms energy: -149.038738 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -519.003782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.003782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.494926 (E_RNA) where: Base-Base interactions energy: -394.549 where: short stacking energy: -150.327 Base-Backbone interact. energy: -1.426 local terms energy: -124.519653 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 1.491 (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: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -502.033881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.033881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.133536 (E_RNA) where: Base-Base interactions energy: -378.959 where: short stacking energy: -147.096 Base-Backbone interact. energy: -1.607 local terms energy: -123.567821 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -492.388381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.388381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.347781 (E_RNA) where: Base-Base interactions energy: -365.547 where: short stacking energy: -138.148 Base-Backbone interact. energy: 0.479 local terms energy: -128.280204 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -35.780 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -616.282914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.282914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.508145 (E_RNA) where: Base-Base interactions energy: -456.378 where: short stacking energy: -172.225 Base-Backbone interact. energy: -0.279 local terms energy: -159.851072 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -612.505335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.505335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.050282 (E_RNA) where: Base-Base interactions energy: -448.172 where: short stacking energy: -176.767 Base-Backbone interact. energy: -0.122 local terms energy: -164.756199 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -49.704 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: 3, replica: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -607.594855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.594855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.819195 (E_RNA) where: Base-Base interactions energy: -450.741 where: short stacking energy: -174.137 Base-Backbone interact. energy: -0.011 local terms energy: -157.066640 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -50.763 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: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -601.876429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.876429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.395854 (E_RNA) where: Base-Base interactions energy: -447.657 where: short stacking energy: -170.876 Base-Backbone interact. energy: -0.000 local terms energy: -154.738111 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -50.290 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: 367 Temperature: 1.100000 Total energy: -582.950387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.950387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.377850 (E_RNA) where: Base-Base interactions energy: -430.058 where: short stacking energy: -163.248 Base-Backbone interact. energy: -0.003 local terms energy: -153.316814 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -50.919 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: 367 Temperature: 1.150000 Total energy: -582.420609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.420609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.935156 (E_RNA) where: Base-Base interactions energy: -433.975 where: short stacking energy: -168.406 Base-Backbone interact. energy: -0.219 local terms energy: -148.741218 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -50.374 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: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -567.272797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.272797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.622579 (E_RNA) where: Base-Base interactions energy: -422.838 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.000 local terms energy: -144.784520 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -497.625603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.625603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.329609 (E_RNA) where: Base-Base interactions energy: -375.147 where: short stacking energy: -144.541 Base-Backbone interact. energy: -0.302 local terms energy: -124.880589 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -524.557071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.557071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.101709 (E_RNA) where: Base-Base interactions energy: -389.275 where: short stacking energy: -143.861 Base-Backbone interact. energy: -0.519 local terms energy: -135.307500 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -39.424 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: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -499.716348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.716348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.454798 (E_RNA) where: Base-Base interactions energy: -379.356 where: short stacking energy: -138.504 Base-Backbone interact. energy: 1.513 local terms energy: -122.611785 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -36.271 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: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -613.699948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.699948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.062425 (E_RNA) where: Base-Base interactions energy: -454.642 where: short stacking energy: -178.574 Base-Backbone interact. energy: -0.001 local terms energy: -159.419245 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -48.320 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: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -605.258851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.258851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.409359 (E_RNA) where: Base-Base interactions energy: -446.866 where: short stacking energy: -173.824 Base-Backbone interact. energy: -0.042 local terms energy: -158.501622 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -599.799423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.799423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.229355 (E_RNA) where: Base-Base interactions energy: -442.617 where: short stacking energy: -171.545 Base-Backbone interact. energy: -0.002 local terms energy: -157.610418 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -50.833 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: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -590.545691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.545691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.710391 (E_RNA) where: Base-Base interactions energy: -432.566 where: short stacking energy: -160.547 Base-Backbone interact. energy: -0.002 local terms energy: -158.142903 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -46.941 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: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -587.121675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.121675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.222266 (E_RNA) where: Base-Base interactions energy: -436.894 where: short stacking energy: -168.972 Base-Backbone interact. energy: -0.001 local terms energy: -150.326412 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -569.780829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.780829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.105603 (E_RNA) where: Base-Base interactions energy: -430.010 where: short stacking energy: -161.245 Base-Backbone interact. energy: -0.588 local terms energy: -139.653553 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -556.226542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.226542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.567904 (E_RNA) where: Base-Base interactions energy: -423.137 where: short stacking energy: -164.640 Base-Backbone interact. energy: -0.013 local terms energy: -133.417565 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -48.336 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: 368 Temperature: 1.250000 Total energy: -509.438371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.438371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.094204 (E_RNA) where: Base-Base interactions energy: -381.359 where: short stacking energy: -137.586 Base-Backbone interact. energy: 0.611 local terms energy: -132.345929 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 3.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -507.629873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.629873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.627960 (E_RNA) where: Base-Base interactions energy: -388.221 where: short stacking energy: -145.971 Base-Backbone interact. energy: 3.271 local terms energy: -124.678175 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -490.103885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.103885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.709749 (E_RNA) where: Base-Base interactions energy: -360.651 where: short stacking energy: -135.433 Base-Backbone interact. energy: -1.013 local terms energy: -131.045989 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 2.606 (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: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -619.109654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.109654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.484558 (E_RNA) where: Base-Base interactions energy: -446.917 where: short stacking energy: -170.720 Base-Backbone interact. energy: -0.004 local terms energy: -172.563192 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -50.080 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: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -612.456267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.456267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.666771 (E_RNA) where: Base-Base interactions energy: -447.165 where: short stacking energy: -176.158 Base-Backbone interact. energy: -0.278 local terms energy: -165.223316 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -597.490208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.490208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.577287 (E_RNA) where: Base-Base interactions energy: -444.989 where: short stacking energy: -172.619 Base-Backbone interact. energy: -0.001 local terms energy: -152.587686 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -588.735038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.735038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.944020 (E_RNA) where: Base-Base interactions energy: -432.924 where: short stacking energy: -171.411 Base-Backbone interact. energy: -0.125 local terms energy: -155.894991 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -50.833 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: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -583.931079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.931079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.237062 (E_RNA) where: Base-Base interactions energy: -426.122 where: short stacking energy: -161.619 Base-Backbone interact. energy: -0.004 local terms energy: -158.111340 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -577.971005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.971005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.467086 (E_RNA) where: Base-Base interactions energy: -425.630 where: short stacking energy: -162.248 Base-Backbone interact. energy: -0.031 local terms energy: -153.632152 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -554.528417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.528417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.126444 (E_RNA) where: Base-Base interactions energy: -416.667 where: short stacking energy: -158.527 Base-Backbone interact. energy: -0.003 local terms energy: -139.456326 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 1.598 (S_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: 369 Temperature: 1.250000 Total energy: -506.089269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.089269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.705260 (E_RNA) where: Base-Base interactions energy: -381.337 where: short stacking energy: -138.543 Base-Backbone interact. energy: -0.263 local terms energy: -129.104746 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -504.776831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.776831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.499504 (E_RNA) where: Base-Base interactions energy: -380.070 where: short stacking energy: -142.880 Base-Backbone interact. energy: 3.201 local terms energy: -128.630593 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -499.156771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.156771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.826768 (E_RNA) where: Base-Base interactions energy: -366.605 where: short stacking energy: -132.780 Base-Backbone interact. energy: 1.796 local terms energy: -138.017664 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -614.748734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.748734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.795183 (E_RNA) where: Base-Base interactions energy: -450.878 where: short stacking energy: -170.686 Base-Backbone interact. energy: -0.001 local terms energy: -163.916301 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -606.617822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.617822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.485813 (E_RNA) where: Base-Base interactions energy: -447.008 where: short stacking energy: -176.404 Base-Backbone interact. energy: -0.284 local terms energy: -160.193980 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -616.554198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.554198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.095922 (E_RNA) where: Base-Base interactions energy: -450.621 where: short stacking energy: -175.724 Base-Backbone interact. energy: -0.002 local terms energy: -166.473068 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -587.661271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.661271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.842595 (E_RNA) where: Base-Base interactions energy: -434.324 where: short stacking energy: -167.877 Base-Backbone interact. energy: -0.310 local terms energy: -153.208764 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -50.015 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: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -586.027534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.027534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.713379 (E_RNA) where: Base-Base interactions energy: -434.060 where: short stacking energy: -161.351 Base-Backbone interact. energy: -0.070 local terms energy: -152.839633 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -577.247350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.247350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.608092 (E_RNA) where: Base-Base interactions energy: -435.514 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.001 local terms energy: -142.092497 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -49.167 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: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -523.588412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.588412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.672030 (E_RNA) where: Base-Base interactions energy: -391.649 where: short stacking energy: -145.215 Base-Backbone interact. energy: 2.378 local terms energy: -136.401314 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -552.050611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.050611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.579488 (E_RNA) where: Base-Base interactions energy: -410.795 where: short stacking energy: -156.285 Base-Backbone interact. energy: -0.052 local terms energy: -141.732969 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -47.417 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: 370 Temperature: 1.300000 Total energy: -504.486785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.486785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.576929 (E_RNA) where: Base-Base interactions energy: -380.999 where: short stacking energy: -137.065 Base-Backbone interact. energy: -0.938 local terms energy: -126.640186 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -494.313909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.313909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.851535 (E_RNA) where: Base-Base interactions energy: -370.733 where: short stacking energy: -148.511 Base-Backbone interact. energy: -0.475 local terms energy: -128.644170 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -615.273597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.273597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.360819 (E_RNA) where: Base-Base interactions energy: -456.229 where: short stacking energy: -176.862 Base-Backbone interact. energy: -0.001 local terms energy: -159.130899 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -616.533112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.533112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.745652 (E_RNA) where: Base-Base interactions energy: -449.021 where: short stacking energy: -174.050 Base-Backbone interact. energy: -0.239 local terms energy: -167.486059 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -52.419 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: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -603.981275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.981275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.515887 (E_RNA) where: Base-Base interactions energy: -448.191 where: short stacking energy: -178.568 Base-Backbone interact. energy: -0.083 local terms energy: -156.241842 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -49.724 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: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -596.129699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.129699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.261602 (E_RNA) where: Base-Base interactions energy: -434.253 where: short stacking energy: -170.610 Base-Backbone interact. energy: -0.096 local terms energy: -161.912097 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -45.712 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: 371 Temperature: 1.100000 Total energy: -571.829796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.829796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.202535 (E_RNA) where: Base-Base interactions energy: -423.912 where: short stacking energy: -167.280 Base-Backbone interact. energy: -0.128 local terms energy: -148.162332 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -48.820 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: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -564.440479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.440479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.023201 (E_RNA) where: Base-Base interactions energy: -417.278 where: short stacking energy: -163.041 Base-Backbone interact. energy: -0.042 local terms energy: -147.703139 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -48.818 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: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -518.816502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.816502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.648523 (E_RNA) where: Base-Base interactions energy: -386.329 where: short stacking energy: -146.232 Base-Backbone interact. energy: -0.580 local terms energy: -136.739026 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -40.455 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: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -555.367719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.367719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.609169 (E_RNA) where: Base-Base interactions energy: -432.303 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.045 local terms energy: -123.261337 where: bonds (distance) C4'-P energy: -12.139 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -504.625095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.625095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.470307 (E_RNA) where: Base-Base interactions energy: -377.299 where: short stacking energy: -143.802 Base-Backbone interact. energy: 1.770 local terms energy: -129.941402 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -40.037 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -502.320603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.320603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.022591 (E_RNA) where: Base-Base interactions energy: -376.958 where: short stacking energy: -139.654 Base-Backbone interact. energy: -0.637 local terms energy: -125.426720 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -33.346 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: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -616.173562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.173562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.280410 (E_RNA) where: Base-Base interactions energy: -452.977 where: short stacking energy: -172.085 Base-Backbone interact. energy: -0.001 local terms energy: -163.303076 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -604.925512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.925512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.352175 (E_RNA) where: Base-Base interactions energy: -439.991 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.001 local terms energy: -165.360185 where: bonds (distance) C4'-P energy: -29.579 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -608.395221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.395221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.697623 (E_RNA) where: Base-Base interactions energy: -448.942 where: short stacking energy: -174.986 Base-Backbone interact. energy: -0.003 local terms energy: -160.822453 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -587.903516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.903516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.022235 (E_RNA) where: Base-Base interactions energy: -438.310 where: short stacking energy: -167.424 Base-Backbone interact. energy: -0.002 local terms energy: -150.165811 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -576.246754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.246754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.432611 (E_RNA) where: Base-Base interactions energy: -431.256 where: short stacking energy: -165.170 Base-Backbone interact. energy: -0.001 local terms energy: -145.175743 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -577.552221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.552221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.276813 (E_RNA) where: Base-Base interactions energy: -429.809 where: short stacking energy: -168.990 Base-Backbone interact. energy: -0.046 local terms energy: -148.422101 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -50.897 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: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -569.546626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.546626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.365655 (E_RNA) where: Base-Base interactions energy: -426.193 where: short stacking energy: -165.436 Base-Backbone interact. energy: -0.003 local terms energy: -144.169160 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -46.552 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: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -500.792248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.792248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.304899 (E_RNA) where: Base-Base interactions energy: -375.725 where: short stacking energy: -139.893 Base-Backbone interact. energy: 2.072 local terms energy: -131.651979 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 4.513 (S_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: 372 Temperature: 1.300000 Total energy: -494.585025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.585025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.238242 (E_RNA) where: Base-Base interactions energy: -376.264 where: short stacking energy: -138.477 Base-Backbone interact. energy: 1.141 local terms energy: -123.114665 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 3.653 (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: 372 Temperature: 1.350000 Total energy: -501.070684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.070684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.249028 (E_RNA) where: Base-Base interactions energy: -384.761 where: short stacking energy: -148.115 Base-Backbone interact. energy: -1.000 local terms energy: -116.487780 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -34.011 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -617.959135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.959135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.303571 (E_RNA) where: Base-Base interactions energy: -454.059 where: short stacking energy: -181.340 Base-Backbone interact. energy: -0.001 local terms energy: -164.243855 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -607.535788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.535788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.934355 (E_RNA) where: Base-Base interactions energy: -445.214 where: short stacking energy: -170.072 Base-Backbone interact. energy: -0.001 local terms energy: -162.719475 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -602.191170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.191170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.742853 (E_RNA) where: Base-Base interactions energy: -442.474 where: short stacking energy: -175.060 Base-Backbone interact. energy: -0.002 local terms energy: -160.266738 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -589.934550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.934550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.422039 (E_RNA) where: Base-Base interactions energy: -426.620 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.001 local terms energy: -163.801681 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -582.132382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.132382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.515309 (E_RNA) where: Base-Base interactions energy: -427.519 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.321 local terms energy: -156.001532 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -574.850294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.850294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.291106 (E_RNA) where: Base-Base interactions energy: -422.874 where: short stacking energy: -163.304 Base-Backbone interact. energy: -0.005 local terms energy: -152.412605 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -574.455980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.455980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.934716 (E_RNA) where: Base-Base interactions energy: -406.201 where: short stacking energy: -157.051 Base-Backbone interact. energy: -0.319 local terms energy: -168.414583 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -49.820 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: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -511.275152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.275152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.972617 (E_RNA) where: Base-Base interactions energy: -384.453 where: short stacking energy: -144.016 Base-Backbone interact. energy: -0.998 local terms energy: -132.521424 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 6.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -496.443406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.443406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.756683 (E_RNA) where: Base-Base interactions energy: -378.634 where: short stacking energy: -145.815 Base-Backbone interact. energy: -0.558 local terms energy: -119.563914 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -40.080 Dist. restrs. and SS energy: 2.313 (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: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -490.203159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.203159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.648393 (E_RNA) where: Base-Base interactions energy: -367.404 where: short stacking energy: -140.288 Base-Backbone interact. energy: 0.196 local terms energy: -126.439809 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -615.240340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.240340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.733788 (E_RNA) where: Base-Base interactions energy: -447.901 where: short stacking energy: -172.417 Base-Backbone interact. energy: -0.123 local terms energy: -167.710464 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -51.135 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: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -609.330581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.330581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.526962 (E_RNA) where: Base-Base interactions energy: -446.047 where: short stacking energy: -168.722 Base-Backbone interact. energy: -0.001 local terms energy: -163.479665 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -51.103 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: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -607.405415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.405415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.614144 (E_RNA) where: Base-Base interactions energy: -446.480 where: short stacking energy: -173.995 Base-Backbone interact. energy: -0.165 local terms energy: -160.969181 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -51.120 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: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -596.069397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.069397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.258190 (E_RNA) where: Base-Base interactions energy: -432.299 where: short stacking energy: -163.294 Base-Backbone interact. energy: -0.000 local terms energy: -163.958688 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -50.747 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: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -575.402585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.402585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.990455 (E_RNA) where: Base-Base interactions energy: -426.422 where: short stacking energy: -163.513 Base-Backbone interact. energy: -0.298 local terms energy: -149.270569 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -46.409 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -572.992205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.992205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.286514 (E_RNA) where: Base-Base interactions energy: -434.110 where: short stacking energy: -170.639 Base-Backbone interact. energy: -0.172 local terms energy: -140.920109 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.916 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -577.570291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.570291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.045821 (E_RNA) where: Base-Base interactions energy: -420.731 where: short stacking energy: -160.033 Base-Backbone interact. energy: -0.003 local terms energy: -157.311432 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -53.278 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -508.182903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.182903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.740577 (E_RNA) where: Base-Base interactions energy: -385.395 where: short stacking energy: -144.997 Base-Backbone interact. energy: -0.054 local terms energy: -123.291962 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -37.579 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: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -505.577278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.577278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.981563 (E_RNA) where: Base-Base interactions energy: -378.998 where: short stacking energy: -144.148 Base-Backbone interact. energy: -0.422 local terms energy: -127.561935 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 1.404 (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: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -488.286625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.286625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.295697 (E_RNA) where: Base-Base interactions energy: -366.133 where: short stacking energy: -131.886 Base-Backbone interact. energy: -0.352 local terms energy: -123.810194 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -36.355 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: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -618.790046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.790046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.087193 (E_RNA) where: Base-Base interactions energy: -457.927 where: short stacking energy: -171.429 Base-Backbone interact. energy: -0.001 local terms energy: -161.159007 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -50.682 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: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -612.858223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.858223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.262676 (E_RNA) where: Base-Base interactions energy: -453.051 where: short stacking energy: -174.788 Base-Backbone interact. energy: -0.281 local terms energy: -159.930803 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -49.312 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: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -604.816438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.816438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.056499 (E_RNA) where: Base-Base interactions energy: -442.285 where: short stacking energy: -172.609 Base-Backbone interact. energy: -0.293 local terms energy: -162.478673 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -51.699 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: 375 Temperature: 1.050000 Total energy: -597.568775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.568775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.735793 (E_RNA) where: Base-Base interactions energy: -441.815 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.239 local terms energy: -155.680938 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -576.375865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.375865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.696222 (E_RNA) where: Base-Base interactions energy: -427.518 where: short stacking energy: -156.857 Base-Backbone interact. energy: -0.002 local terms energy: -149.176505 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -572.174251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.174251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.705362 (E_RNA) where: Base-Base interactions energy: -433.730 where: short stacking energy: -163.296 Base-Backbone interact. energy: -0.216 local terms energy: -141.483956 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.725 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -587.039677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.039677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.409149 (E_RNA) where: Base-Base interactions energy: -442.755 where: short stacking energy: -173.621 Base-Backbone interact. energy: -0.163 local terms energy: -144.491812 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -47.915 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: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -523.481124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.481124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.549646 (E_RNA) where: Base-Base interactions energy: -391.705 where: short stacking energy: -149.149 Base-Backbone interact. energy: -0.976 local terms energy: -131.868368 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -512.247238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.247238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.299961 (E_RNA) where: Base-Base interactions energy: -388.555 where: short stacking energy: -143.871 Base-Backbone interact. energy: 0.363 local terms energy: -125.108255 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -490.798934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.798934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.011942 (E_RNA) where: Base-Base interactions energy: -372.944 where: short stacking energy: -138.298 Base-Backbone interact. energy: -0.693 local terms energy: -120.374376 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -10.106 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -611.893140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.893140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.104562 (E_RNA) where: Base-Base interactions energy: -442.925 where: short stacking energy: -173.926 Base-Backbone interact. energy: -0.122 local terms energy: -169.058065 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -616.120411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.120411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.377535 (E_RNA) where: Base-Base interactions energy: -450.312 where: short stacking energy: -173.916 Base-Backbone interact. energy: -0.156 local terms energy: -165.909483 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -50.052 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: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -608.277168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.277168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.422384 (E_RNA) where: Base-Base interactions energy: -441.563 where: short stacking energy: -169.633 Base-Backbone interact. energy: -0.002 local terms energy: -166.856673 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -51.342 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: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -596.725240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.725240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.923992 (E_RNA) where: Base-Base interactions energy: -440.754 where: short stacking energy: -172.378 Base-Backbone interact. energy: -0.002 local terms energy: -156.167206 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -571.804837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.804837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.191722 (E_RNA) where: Base-Base interactions energy: -430.442 where: short stacking energy: -165.788 Base-Backbone interact. energy: -0.007 local terms energy: -143.177484 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -577.011812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.011812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.544360 (E_RNA) where: Base-Base interactions energy: -436.851 where: short stacking energy: -171.292 Base-Backbone interact. energy: -0.001 local terms energy: -140.692285 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -48.616 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: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -531.320595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.320595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.255763 (E_RNA) where: Base-Base interactions energy: -395.781 where: short stacking energy: -147.981 Base-Backbone interact. energy: 0.686 local terms energy: -137.160489 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -568.021888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.021888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.346152 (E_RNA) where: Base-Base interactions energy: -425.276 where: short stacking energy: -164.807 Base-Backbone interact. energy: -0.002 local terms energy: -143.067859 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -500.947427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.947427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.689682 (E_RNA) where: Base-Base interactions energy: -377.530 where: short stacking energy: -144.108 Base-Backbone interact. energy: -0.158 local terms energy: -126.001678 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 2.742 (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: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -491.091462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.091462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.788871 (E_RNA) where: Base-Base interactions energy: -368.927 where: short stacking energy: -131.716 Base-Backbone interact. energy: -0.640 local terms energy: -125.222145 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -607.213959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.213959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.599463 (E_RNA) where: Base-Base interactions energy: -443.563 where: short stacking energy: -171.274 Base-Backbone interact. energy: -0.002 local terms energy: -164.929185 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -611.450131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.450131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.630757 (E_RNA) where: Base-Base interactions energy: -443.411 where: short stacking energy: -172.024 Base-Backbone interact. energy: -0.000 local terms energy: -168.219145 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -49.506 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: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -601.607870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.607870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.899694 (E_RNA) where: Base-Base interactions energy: -433.396 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.290 local terms energy: -168.214494 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -47.894 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: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -593.718443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.718443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.193242 (E_RNA) where: Base-Base interactions energy: -443.063 where: short stacking energy: -169.330 Base-Backbone interact. energy: -0.012 local terms energy: -151.119029 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -47.345 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: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -582.132553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.132553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.458811 (E_RNA) where: Base-Base interactions energy: -444.176 where: short stacking energy: -167.184 Base-Backbone interact. energy: -0.004 local terms energy: -139.690530 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -583.744559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.744559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.183866 (E_RNA) where: Base-Base interactions energy: -430.234 where: short stacking energy: -162.542 Base-Backbone interact. energy: -0.401 local terms energy: -153.548759 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -48.742 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: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -509.641353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.641353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.805749 (E_RNA) where: Base-Base interactions energy: -383.374 where: short stacking energy: -142.636 Base-Backbone interact. energy: -1.179 local terms energy: -127.252016 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -575.138313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.138313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.433218 (E_RNA) where: Base-Base interactions energy: -427.792 where: short stacking energy: -159.797 Base-Backbone interact. energy: -0.238 local terms energy: -147.403182 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -491.330375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.330375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.994727 (E_RNA) where: Base-Base interactions energy: -367.749 where: short stacking energy: -133.516 Base-Backbone interact. energy: -0.489 local terms energy: -127.756862 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 4.664 (S_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: 377 Temperature: 1.350000 Total energy: -483.247966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.247966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.928109 (E_RNA) where: Base-Base interactions energy: -367.457 where: short stacking energy: -135.644 Base-Backbone interact. energy: -1.586 local terms energy: -118.893604 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 3.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -616.537931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.537931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.022113 (E_RNA) where: Base-Base interactions energy: -450.193 where: short stacking energy: -171.795 Base-Backbone interact. energy: -0.003 local terms energy: -166.825506 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -50.659 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: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -603.570647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.570647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.698458 (E_RNA) where: Base-Base interactions energy: -446.761 where: short stacking energy: -171.289 Base-Backbone interact. energy: -0.001 local terms energy: -157.680766 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -604.245975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.245975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.586895 (E_RNA) where: Base-Base interactions energy: -444.063 where: short stacking energy: -171.730 Base-Backbone interact. energy: -0.000 local terms energy: -160.523796 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -597.398039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.398039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.760502 (E_RNA) where: Base-Base interactions energy: -442.348 where: short stacking energy: -170.608 Base-Backbone interact. energy: -0.004 local terms energy: -155.408360 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -49.407 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: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -589.357841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.357841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.695606 (E_RNA) where: Base-Base interactions energy: -436.497 where: short stacking energy: -172.436 Base-Backbone interact. energy: 0.289 local terms energy: -153.487863 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -566.940480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.940480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.336487 (E_RNA) where: Base-Base interactions energy: -422.178 where: short stacking energy: -162.385 Base-Backbone interact. energy: -0.055 local terms energy: -145.454513 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -570.498084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.498084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.160222 (E_RNA) where: Base-Base interactions energy: -421.352 where: short stacking energy: -158.083 Base-Backbone interact. energy: -0.001 local terms energy: -149.807681 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -529.982186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.982186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.262927 (E_RNA) where: Base-Base interactions energy: -392.062 where: short stacking energy: -145.833 Base-Backbone interact. energy: -0.515 local terms energy: -137.685579 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -41.982 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -518.193837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.193837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.933101 (E_RNA) where: Base-Base interactions energy: -395.420 where: short stacking energy: -147.512 Base-Backbone interact. energy: -2.062 local terms energy: -124.450970 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 3.739 (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: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -503.315459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.315459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.316178 (E_RNA) where: Base-Base interactions energy: -369.414 where: short stacking energy: -141.024 Base-Backbone interact. energy: -0.716 local terms energy: -134.186416 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -38.039 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: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -620.147068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.147068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.368804 (E_RNA) where: Base-Base interactions energy: -449.071 where: short stacking energy: -173.118 Base-Backbone interact. energy: -0.041 local terms energy: -171.256472 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -50.204 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: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -606.132608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.132608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.370639 (E_RNA) where: Base-Base interactions energy: -439.263 where: short stacking energy: -168.712 Base-Backbone interact. energy: -0.003 local terms energy: -167.105141 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -51.425 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: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -594.022873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.022873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.145685 (E_RNA) where: Base-Base interactions energy: -440.578 where: short stacking energy: -171.301 Base-Backbone interact. energy: -0.000 local terms energy: -154.084293 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -598.588184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.588184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.353344 (E_RNA) where: Base-Base interactions energy: -441.085 where: short stacking energy: -174.846 Base-Backbone interact. energy: -0.174 local terms energy: -158.094724 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -602.444341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.444341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.546294 (E_RNA) where: Base-Base interactions energy: -440.432 where: short stacking energy: -168.658 Base-Backbone interact. energy: -0.003 local terms energy: -162.111068 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -578.158933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.158933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.473169 (E_RNA) where: Base-Base interactions energy: -423.240 where: short stacking energy: -163.504 Base-Backbone interact. energy: -0.010 local terms energy: -155.222576 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -48.546 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: 379 Temperature: 1.200000 Total energy: -566.660551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.660551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.896385 (E_RNA) where: Base-Base interactions energy: -424.215 where: short stacking energy: -164.123 Base-Backbone interact. energy: -0.001 local terms energy: -142.680623 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -536.494393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.494393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.436462 (E_RNA) where: Base-Base interactions energy: -395.728 where: short stacking energy: -142.675 Base-Backbone interact. energy: 1.532 local terms energy: -143.240360 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -41.022 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: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -506.856027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.856027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.727324 (E_RNA) where: Base-Base interactions energy: -385.916 where: short stacking energy: -131.017 Base-Backbone interact. energy: 2.331 local terms energy: -126.142277 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -482.816778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.816778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.577698 (E_RNA) where: Base-Base interactions energy: -387.340 where: short stacking energy: -137.878 Base-Backbone interact. energy: 4.199 local terms energy: -100.436502 where: bonds (distance) C4'-P energy: -9.258 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -616.824874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.824874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.025311 (E_RNA) where: Base-Base interactions energy: -450.839 where: short stacking energy: -173.778 Base-Backbone interact. energy: -0.197 local terms energy: -165.989525 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -51.035 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: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -609.820557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.820557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.010115 (E_RNA) where: Base-Base interactions energy: -446.246 where: short stacking energy: -175.621 Base-Backbone interact. energy: -0.001 local terms energy: -163.762981 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -49.143 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: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -598.415389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.415389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.853071 (E_RNA) where: Base-Base interactions energy: -436.354 where: short stacking energy: -170.040 Base-Backbone interact. energy: -0.241 local terms energy: -162.258287 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -51.772 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -591.455489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.455489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.872140 (E_RNA) where: Base-Base interactions energy: -443.363 where: short stacking energy: -174.394 Base-Backbone interact. energy: -0.041 local terms energy: -148.889759 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -596.460912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.460912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.579431 (E_RNA) where: Base-Base interactions energy: -445.017 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.002 local terms energy: -151.560120 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -579.956607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.956607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.561924 (E_RNA) where: Base-Base interactions energy: -426.207 where: short stacking energy: -162.634 Base-Backbone interact. energy: -0.002 local terms energy: -154.353313 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -568.445521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.445521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.802029 (E_RNA) where: Base-Base interactions energy: -426.190 where: short stacking energy: -166.313 Base-Backbone interact. energy: -0.220 local terms energy: -142.392571 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -47.453 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: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -511.996346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.996346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.236044 (E_RNA) where: Base-Base interactions energy: -387.293 where: short stacking energy: -149.708 Base-Backbone interact. energy: 0.514 local terms energy: -129.336959 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -488.739149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.739149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.472730 (E_RNA) where: Base-Base interactions energy: -380.493 where: short stacking energy: -137.747 Base-Backbone interact. energy: -1.230 local terms energy: -112.749588 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 5.734 (S_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: 380 Temperature: 1.350000 Total energy: -524.820681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.820681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.370673 (E_RNA) where: Base-Base interactions energy: -392.539 where: short stacking energy: -148.403 Base-Backbone interact. energy: 1.701 local terms energy: -134.532714 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -41.944 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: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -626.577972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.577972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.729861 (E_RNA) where: Base-Base interactions energy: -460.108 where: short stacking energy: -175.667 Base-Backbone interact. energy: -0.001 local terms energy: -166.621322 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -604.826820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.826820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.303132 (E_RNA) where: Base-Base interactions energy: -445.796 where: short stacking energy: -171.684 Base-Backbone interact. energy: -0.002 local terms energy: -159.629061 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -602.892627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.892627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.944714 (E_RNA) where: Base-Base interactions energy: -440.086 where: short stacking energy: -172.876 Base-Backbone interact. energy: -0.000 local terms energy: -162.858531 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -591.466547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.466547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.566776 (E_RNA) where: Base-Base interactions energy: -453.125 where: short stacking energy: -178.279 Base-Backbone interact. energy: -0.042 local terms energy: -139.115405 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -585.167195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.167195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.411694 (E_RNA) where: Base-Base interactions energy: -425.766 where: short stacking energy: -160.858 Base-Backbone interact. energy: -0.587 local terms energy: -159.205004 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -577.228306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.228306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.608033 (E_RNA) where: Base-Base interactions energy: -424.225 where: short stacking energy: -157.961 Base-Backbone interact. energy: -0.591 local terms energy: -152.792316 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -577.678162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.678162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.159645 (E_RNA) where: Base-Base interactions energy: -423.085 where: short stacking energy: -163.099 Base-Backbone interact. energy: -0.000 local terms energy: -155.074560 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -49.896 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: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -513.546270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.546270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.821422 (E_RNA) where: Base-Base interactions energy: -379.800 where: short stacking energy: -145.903 Base-Backbone interact. energy: 0.557 local terms energy: -135.579153 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -510.091082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.091082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.691331 (E_RNA) where: Base-Base interactions energy: -372.185 where: short stacking energy: -138.429 Base-Backbone interact. energy: 0.219 local terms energy: -138.725648 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -510.663330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.663330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.525049 (E_RNA) where: Base-Base interactions energy: -385.527 where: short stacking energy: -142.713 Base-Backbone interact. energy: 3.899 local terms energy: -131.242539 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -609.584065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.584065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.692014 (E_RNA) where: Base-Base interactions energy: -449.479 where: short stacking energy: -173.141 Base-Backbone interact. energy: -1.181 local terms energy: -159.032132 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -48.650 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: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -601.868515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.868515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.653060 (E_RNA) where: Base-Base interactions energy: -444.453 where: short stacking energy: -172.550 Base-Backbone interact. energy: -0.456 local terms energy: -157.744001 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -48.150 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: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -611.662796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.662796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.839443 (E_RNA) where: Base-Base interactions energy: -452.055 where: short stacking energy: -175.234 Base-Backbone interact. energy: -0.010 local terms energy: -160.584530 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -598.087455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.087455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.419026 (E_RNA) where: Base-Base interactions energy: -432.801 where: short stacking energy: -167.012 Base-Backbone interact. energy: -0.001 local terms energy: -165.617151 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -49.360 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: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -585.383807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.383807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.611672 (E_RNA) where: Base-Base interactions energy: -435.875 where: short stacking energy: -166.027 Base-Backbone interact. energy: -0.291 local terms energy: -150.096933 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -581.156679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.156679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.597804 (E_RNA) where: Base-Base interactions energy: -432.010 where: short stacking energy: -165.747 Base-Backbone interact. energy: -0.290 local terms energy: -150.986709 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -566.106459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.106459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.707090 (E_RNA) where: Base-Base interactions energy: -429.076 where: short stacking energy: -171.094 Base-Backbone interact. energy: -0.125 local terms energy: -137.505985 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -515.109592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.109592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.673660 (E_RNA) where: Base-Base interactions energy: -382.699 where: short stacking energy: -144.681 Base-Backbone interact. energy: 1.756 local terms energy: -138.730739 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -532.034197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.034197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.088212 (E_RNA) where: Base-Base interactions energy: -404.895 where: short stacking energy: -148.494 Base-Backbone interact. energy: 1.570 local terms energy: -130.599665 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -512.994465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.994465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.107594 (E_RNA) where: Base-Base interactions energy: -383.885 where: short stacking energy: -142.978 Base-Backbone interact. energy: 0.547 local terms energy: -130.769617 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -616.995789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.995789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.043554 (E_RNA) where: Base-Base interactions energy: -452.245 where: short stacking energy: -175.698 Base-Backbone interact. energy: -0.005 local terms energy: -164.794359 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -52.135 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: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -613.459871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.459871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.684323 (E_RNA) where: Base-Base interactions energy: -456.324 where: short stacking energy: -176.960 Base-Backbone interact. energy: -0.001 local terms energy: -158.129133 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -600.358997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.358997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.572172 (E_RNA) where: Base-Base interactions energy: -442.036 where: short stacking energy: -172.483 Base-Backbone interact. energy: -0.001 local terms energy: -158.535656 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -587.157252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.157252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.543635 (E_RNA) where: Base-Base interactions energy: -436.455 where: short stacking energy: -170.116 Base-Backbone interact. energy: -0.243 local terms energy: -150.845204 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -588.864369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.864369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.333258 (E_RNA) where: Base-Base interactions energy: -435.631 where: short stacking energy: -170.997 Base-Backbone interact. energy: -0.122 local terms energy: -153.579899 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -578.247632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.247632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.519414 (E_RNA) where: Base-Base interactions energy: -435.420 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.577 local terms energy: -144.850624 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.327 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -580.102655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.102655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.483539 (E_RNA) where: Base-Base interactions energy: -426.900 where: short stacking energy: -167.220 Base-Backbone interact. energy: -0.300 local terms energy: -153.284114 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -48.307 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: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -522.080786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.080786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.536670 (E_RNA) where: Base-Base interactions energy: -387.344 where: short stacking energy: -139.891 Base-Backbone interact. energy: 2.314 local terms energy: -139.955194 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -517.558983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.558983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.463395 (E_RNA) where: Base-Base interactions energy: -376.046 where: short stacking energy: -142.149 Base-Backbone interact. energy: -1.152 local terms energy: -142.265077 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 1.904 (S_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: 383 Temperature: 1.350000 Total energy: -488.281501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.281501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.036827 (E_RNA) where: Base-Base interactions energy: -377.726 where: short stacking energy: -140.314 Base-Backbone interact. energy: -0.330 local terms energy: -118.227116 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 7.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -609.469107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.469107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.714340 (E_RNA) where: Base-Base interactions energy: -444.831 where: short stacking energy: -175.071 Base-Backbone interact. energy: -0.280 local terms energy: -165.056320 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -614.182099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.182099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.324413 (E_RNA) where: Base-Base interactions energy: -448.334 where: short stacking energy: -175.890 Base-Backbone interact. energy: -0.723 local terms energy: -165.736833 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -602.546893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.546893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.898394 (E_RNA) where: Base-Base interactions energy: -446.300 where: short stacking energy: -167.562 Base-Backbone interact. energy: -0.290 local terms energy: -156.307961 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -50.106 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: 4, replica: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -600.196054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.196054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.409897 (E_RNA) where: Base-Base interactions energy: -441.286 where: short stacking energy: -169.702 Base-Backbone interact. energy: -0.241 local terms energy: -158.883057 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -51.940 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: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -591.255722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.255722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.482459 (E_RNA) where: Base-Base interactions energy: -433.371 where: short stacking energy: -168.289 Base-Backbone interact. energy: -0.043 local terms energy: -158.068659 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -49.992 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: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -586.500499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.500499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.631322 (E_RNA) where: Base-Base interactions energy: -436.370 where: short stacking energy: -170.246 Base-Backbone interact. energy: -0.334 local terms energy: -151.161267 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -582.086558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.086558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.202636 (E_RNA) where: Base-Base interactions energy: -440.676 where: short stacking energy: -169.732 Base-Backbone interact. energy: -0.041 local terms energy: -141.485099 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -49.980 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: 384 Temperature: 1.250000 Total energy: -535.499279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.499279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.933842 (E_RNA) where: Base-Base interactions energy: -398.592 where: short stacking energy: -145.564 Base-Backbone interact. energy: 1.167 local terms energy: -141.579936 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.071 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -490.088136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.088136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.201985 (E_RNA) where: Base-Base interactions energy: -368.947 where: short stacking energy: -135.154 Base-Backbone interact. energy: -0.190 local terms energy: -125.064606 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -33.339 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -520.372153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.372153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.929243 (E_RNA) where: Base-Base interactions energy: -392.952 where: short stacking energy: -140.110 Base-Backbone interact. energy: 1.519 local terms energy: -129.496730 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -38.523 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: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -621.105375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.105375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.315866 (E_RNA) where: Base-Base interactions energy: -455.822 where: short stacking energy: -175.230 Base-Backbone interact. energy: -0.001 local terms energy: -165.808187 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -606.600196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.600196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.862503 (E_RNA) where: Base-Base interactions energy: -442.251 where: short stacking energy: -173.776 Base-Backbone interact. energy: -0.003 local terms energy: -164.608375 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -49.426 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: 5 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -617.878099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.878099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.023473 (E_RNA) where: Base-Base interactions energy: -454.545 where: short stacking energy: -177.471 Base-Backbone interact. energy: -0.002 local terms energy: -164.004243 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -600.859930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.859930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.331782 (E_RNA) where: Base-Base interactions energy: -447.985 where: short stacking energy: -171.131 Base-Backbone interact. energy: -0.042 local terms energy: -154.153067 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -580.817365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.817365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.096850 (E_RNA) where: Base-Base interactions energy: -426.304 where: short stacking energy: -160.349 Base-Backbone interact. energy: -0.001 local terms energy: -154.791384 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -50.177 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: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -581.620121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.620121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.275163 (E_RNA) where: Base-Base interactions energy: -429.039 where: short stacking energy: -167.149 Base-Backbone interact. energy: 0.619 local terms energy: -153.854318 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -47.742 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: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -571.756863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.756863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.338330 (E_RNA) where: Base-Base interactions energy: -429.647 where: short stacking energy: -158.085 Base-Backbone interact. energy: 1.165 local terms energy: -143.856648 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -47.178 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: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -501.192817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.192817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.229611 (E_RNA) where: Base-Base interactions energy: -373.017 where: short stacking energy: -147.770 Base-Backbone interact. energy: 1.777 local terms energy: -137.990215 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 8.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -532.495256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.495256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.208257 (E_RNA) where: Base-Base interactions energy: -401.725 where: short stacking energy: -146.257 Base-Backbone interact. energy: 0.031 local terms energy: -132.512272 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -521.058134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.058134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.826578 (E_RNA) where: Base-Base interactions energy: -387.221 where: short stacking energy: -141.891 Base-Backbone interact. energy: 1.831 local terms energy: -136.436688 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -38.903 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -603.092404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.092404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.782064 (E_RNA) where: Base-Base interactions energy: -448.969 where: short stacking energy: -170.361 Base-Backbone interact. energy: -0.573 local terms energy: -154.240159 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -51.468 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: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -610.836678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.836678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.131663 (E_RNA) where: Base-Base interactions energy: -451.261 where: short stacking energy: -177.958 Base-Backbone interact. energy: -0.156 local terms energy: -159.777103 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -52.599 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -604.366553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.366553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.648922 (E_RNA) where: Base-Base interactions energy: -438.558 where: short stacking energy: -167.293 Base-Backbone interact. energy: -0.373 local terms energy: -165.717077 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -47.996 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: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -596.195127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.195127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.661841 (E_RNA) where: Base-Base interactions energy: -437.200 where: short stacking energy: -169.105 Base-Backbone interact. energy: -0.002 local terms energy: -159.460438 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -595.395284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.395284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.425404 (E_RNA) where: Base-Base interactions energy: -445.602 where: short stacking energy: -171.329 Base-Backbone interact. energy: -0.001 local terms energy: -149.822508 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -579.519242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.519242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.591125 (E_RNA) where: Base-Base interactions energy: -422.478 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.018 local terms energy: -158.095843 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -582.043164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.043164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.285133 (E_RNA) where: Base-Base interactions energy: -428.432 where: short stacking energy: -166.443 Base-Backbone interact. energy: -0.001 local terms energy: -153.852382 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -498.197680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.197680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.343657 (E_RNA) where: Base-Base interactions energy: -362.339 where: short stacking energy: -138.513 Base-Backbone interact. energy: -0.828 local terms energy: -140.176813 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 5.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -501.229231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.229231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.058037 (E_RNA) where: Base-Base interactions energy: -372.744 where: short stacking energy: -140.750 Base-Backbone interact. energy: -0.280 local terms energy: -131.034999 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -500.146591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.146591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.974642 (E_RNA) where: Base-Base interactions energy: -367.777 where: short stacking energy: -140.662 Base-Backbone interact. energy: 7.698 local terms energy: -142.896331 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 2.828 (S_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: 387 Temperature: 0.900000 Total energy: -611.199723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.199723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.274380 (E_RNA) where: Base-Base interactions energy: -452.725 where: short stacking energy: -171.762 Base-Backbone interact. energy: -0.124 local terms energy: -158.425520 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -50.154 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: 387 Temperature: 0.950000 Total energy: -606.330432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.330432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.582890 (E_RNA) where: Base-Base interactions energy: -450.675 where: short stacking energy: -172.271 Base-Backbone interact. energy: -0.211 local terms energy: -155.696865 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -50.092 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: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -601.331099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.331099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.605353 (E_RNA) where: Base-Base interactions energy: -448.788 where: short stacking energy: -177.406 Base-Backbone interact. energy: -0.122 local terms energy: -152.694792 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -49.393 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: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -596.478090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.478090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.917515 (E_RNA) where: Base-Base interactions energy: -441.419 where: short stacking energy: -169.327 Base-Backbone interact. energy: -0.001 local terms energy: -155.497774 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -591.568453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.568453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.737565 (E_RNA) where: Base-Base interactions energy: -440.458 where: short stacking energy: -171.286 Base-Backbone interact. energy: -0.240 local terms energy: -151.183064 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -584.964372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.964372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.395316 (E_RNA) where: Base-Base interactions energy: -436.145 where: short stacking energy: -171.147 Base-Backbone interact. energy: -0.005 local terms energy: -149.694474 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -586.736216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.736216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.907957 (E_RNA) where: Base-Base interactions energy: -431.406 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.709 local terms energy: -154.793789 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -48.821 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: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -500.029455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.029455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.690225 (E_RNA) where: Base-Base interactions energy: -378.039 where: short stacking energy: -136.276 Base-Backbone interact. energy: 0.362 local terms energy: -127.013479 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 4.661 (S_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: 387 Temperature: 1.300000 Total energy: -521.449909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.449909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.088578 (E_RNA) where: Base-Base interactions energy: -388.696 where: short stacking energy: -147.459 Base-Backbone interact. energy: 0.132 local terms energy: -134.524568 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -38.184 Dist. restrs. and SS energy: 1.639 (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: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -493.779043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.779043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.870935 (E_RNA) where: Base-Base interactions energy: -371.472 where: short stacking energy: -140.733 Base-Backbone interact. energy: -1.594 local terms energy: -122.228468 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -613.067235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.067235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.395263 (E_RNA) where: Base-Base interactions energy: -451.256 where: short stacking energy: -172.868 Base-Backbone interact. energy: -0.575 local terms energy: -161.564994 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -599.207603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.207603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.292219 (E_RNA) where: Base-Base interactions energy: -443.117 where: short stacking energy: -170.652 Base-Backbone interact. energy: -0.003 local terms energy: -156.171858 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -608.272144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.272144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.402162 (E_RNA) where: Base-Base interactions energy: -445.628 where: short stacking energy: -170.889 Base-Backbone interact. energy: -0.000 local terms energy: -162.773552 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -49.943 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: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -588.090368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.090368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.457339 (E_RNA) where: Base-Base interactions energy: -442.128 where: short stacking energy: -170.082 Base-Backbone interact. energy: -0.000 local terms energy: -146.328778 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -586.158219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.158219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.588611 (E_RNA) where: Base-Base interactions energy: -437.902 where: short stacking energy: -165.899 Base-Backbone interact. energy: -0.001 local terms energy: -149.651082 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -583.265139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.265139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.679196 (E_RNA) where: Base-Base interactions energy: -423.385 where: short stacking energy: -157.913 Base-Backbone interact. energy: -0.133 local terms energy: -160.161446 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -524.944059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.944059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.599806 (E_RNA) where: Base-Base interactions energy: -386.189 where: short stacking energy: -140.279 Base-Backbone interact. energy: -0.457 local terms energy: -140.954436 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -563.442708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.442708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.890590 (E_RNA) where: Base-Base interactions energy: -409.026 where: short stacking energy: -159.801 Base-Backbone interact. energy: -0.001 local terms energy: -155.863263 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -519.900144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.900144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.719221 (E_RNA) where: Base-Base interactions energy: -372.810 where: short stacking energy: -142.912 Base-Backbone interact. energy: 0.637 local terms energy: -150.546038 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -491.008445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.008445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.095712 (E_RNA) where: Base-Base interactions energy: -369.473 where: short stacking energy: -133.874 Base-Backbone interact. energy: 1.582 local terms energy: -127.312824 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -618.061132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.061132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.266009 (E_RNA) where: Base-Base interactions energy: -447.417 where: short stacking energy: -172.453 Base-Backbone interact. energy: -0.044 local terms energy: -170.805551 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -52.363 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: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -618.972326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.972326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.032338 (E_RNA) where: Base-Base interactions energy: -449.184 where: short stacking energy: -176.615 Base-Backbone interact. energy: -0.589 local terms energy: -169.259990 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -52.103 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -597.100048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.100048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.791137 (E_RNA) where: Base-Base interactions energy: -434.128 where: short stacking energy: -167.762 Base-Backbone interact. energy: -0.001 local terms energy: -163.662405 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.691 (S_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: 389 Temperature: 1.050000 Total energy: -602.271270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.271270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.642156 (E_RNA) where: Base-Base interactions energy: -446.679 where: short stacking energy: -172.618 Base-Backbone interact. energy: -0.002 local terms energy: -155.961263 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -52.283 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -597.040020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.040020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.268656 (E_RNA) where: Base-Base interactions energy: -440.512 where: short stacking energy: -173.665 Base-Backbone interact. energy: -0.000 local terms energy: -156.756696 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -577.176582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.176582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.510184 (E_RNA) where: Base-Base interactions energy: -425.663 where: short stacking energy: -157.685 Base-Backbone interact. energy: -0.053 local terms energy: -151.795005 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -49.237 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: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -518.416997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.416997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.267983 (E_RNA) where: Base-Base interactions energy: -379.915 where: short stacking energy: -148.248 Base-Backbone interact. energy: -0.440 local terms energy: -141.912988 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -557.183451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.183451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.560173 (E_RNA) where: Base-Base interactions energy: -407.286 where: short stacking energy: -153.591 Base-Backbone interact. energy: -0.003 local terms energy: -150.271485 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -48.186 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: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -501.526931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.526931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.267936 (E_RNA) where: Base-Base interactions energy: -375.458 where: short stacking energy: -139.526 Base-Backbone interact. energy: -0.614 local terms energy: -126.196096 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -34.703 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: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -506.798477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.798477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.367214 (E_RNA) where: Base-Base interactions energy: -392.877 where: short stacking energy: -148.393 Base-Backbone interact. energy: 4.457 local terms energy: -120.680300 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: 0.569 (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: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -614.485336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.485336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.557941 (E_RNA) where: Base-Base interactions energy: -454.205 where: short stacking energy: -175.093 Base-Backbone interact. energy: -0.001 local terms energy: -160.352211 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -50.938 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: 390 Temperature: 0.950000 Total energy: -607.953901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.953901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.310552 (E_RNA) where: Base-Base interactions energy: -437.406 where: short stacking energy: -170.256 Base-Backbone interact. energy: -0.003 local terms energy: -170.901633 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -51.804 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -593.120224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.120224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.738338 (E_RNA) where: Base-Base interactions energy: -446.357 where: short stacking energy: -170.701 Base-Backbone interact. energy: -0.575 local terms energy: -146.806588 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -589.416572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.416572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.581415 (E_RNA) where: Base-Base interactions energy: -434.118 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.007 local terms energy: -155.779851 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -589.837321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.837321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.059135 (E_RNA) where: Base-Base interactions energy: -442.876 where: short stacking energy: -171.990 Base-Backbone interact. energy: -0.412 local terms energy: -146.770664 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -45.575 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: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -573.957408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.957408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.482058 (E_RNA) where: Base-Base interactions energy: -418.187 where: short stacking energy: -164.436 Base-Backbone interact. energy: -0.018 local terms energy: -156.580778 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -52.919 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -562.470549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.470549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.197222 (E_RNA) where: Base-Base interactions energy: -409.889 where: short stacking energy: -155.830 Base-Backbone interact. energy: -0.245 local terms energy: -153.063665 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -525.064921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.064921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.883605 (E_RNA) where: Base-Base interactions energy: -388.377 where: short stacking energy: -141.038 Base-Backbone interact. energy: -0.996 local terms energy: -136.511087 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -38.550 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: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -514.128243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.128243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.295414 (E_RNA) where: Base-Base interactions energy: -402.092 where: short stacking energy: -148.164 Base-Backbone interact. energy: 1.212 local terms energy: -114.027474 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -31.065 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -491.857563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.857563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.636284 (E_RNA) where: Base-Base interactions energy: -378.252 where: short stacking energy: -143.146 Base-Backbone interact. energy: 5.137 local terms energy: -120.520887 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -617.487155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.487155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.766557 (E_RNA) where: Base-Base interactions energy: -451.537 where: short stacking energy: -172.034 Base-Backbone interact. energy: -0.156 local terms energy: -166.134199 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -608.128938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.128938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.235805 (E_RNA) where: Base-Base interactions energy: -446.313 where: short stacking energy: -170.888 Base-Backbone interact. energy: -0.241 local terms energy: -161.681866 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -49.698 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: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -596.021352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.021352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.357847 (E_RNA) where: Base-Base interactions energy: -437.253 where: short stacking energy: -167.788 Base-Backbone interact. energy: -0.633 local terms energy: -158.471806 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -50.051 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: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -587.730552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.730552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.943370 (E_RNA) where: Base-Base interactions energy: -443.174 where: short stacking energy: -174.432 Base-Backbone interact. energy: -0.005 local terms energy: -148.319900 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.555 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -581.897708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.897708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.399452 (E_RNA) where: Base-Base interactions energy: -427.682 where: short stacking energy: -165.937 Base-Backbone interact. energy: -0.000 local terms energy: -154.717467 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -585.338369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.338369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.492559 (E_RNA) where: Base-Base interactions energy: -427.933 where: short stacking energy: -164.859 Base-Backbone interact. energy: -0.135 local terms energy: -157.425085 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -590.658269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.658269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.855033 (E_RNA) where: Base-Base interactions energy: -431.232 where: short stacking energy: -166.996 Base-Backbone interact. energy: -0.004 local terms energy: -160.618796 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -47.321 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: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -521.209981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.209981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.934629 (E_RNA) where: Base-Base interactions energy: -373.429 where: short stacking energy: -139.584 Base-Backbone interact. energy: 0.474 local terms energy: -150.979601 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -41.346 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -522.509523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.509523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.995715 (E_RNA) where: Base-Base interactions energy: -399.749 where: short stacking energy: -146.439 Base-Backbone interact. energy: 2.584 local terms energy: -127.159973 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -41.853 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -495.345662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.345662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.461439 (E_RNA) where: Base-Base interactions energy: -368.318 where: short stacking energy: -139.646 Base-Backbone interact. energy: 4.849 local terms energy: -134.992611 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -610.425366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.425366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.695736 (E_RNA) where: Base-Base interactions energy: -449.278 where: short stacking energy: -177.668 Base-Backbone interact. energy: -0.002 local terms energy: -161.416560 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -607.098900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.098900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.209441 (E_RNA) where: Base-Base interactions energy: -446.644 where: short stacking energy: -169.978 Base-Backbone interact. energy: -0.122 local terms energy: -160.443653 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -49.708 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: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -596.937039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.937039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.236193 (E_RNA) where: Base-Base interactions energy: -440.771 where: short stacking energy: -168.763 Base-Backbone interact. energy: -0.008 local terms energy: -156.788270 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -593.827011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.827011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.998482 (E_RNA) where: Base-Base interactions energy: -435.231 where: short stacking energy: -163.454 Base-Backbone interact. energy: -0.000 local terms energy: -159.652599 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -595.842109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.842109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.261655 (E_RNA) where: Base-Base interactions energy: -435.257 where: short stacking energy: -168.258 Base-Backbone interact. energy: -0.002 local terms energy: -161.003174 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -50.509 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: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -579.225583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.225583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.259625 (E_RNA) where: Base-Base interactions energy: -426.512 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.001 local terms energy: -152.746837 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -573.048868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.048868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.547894 (E_RNA) where: Base-Base interactions energy: -430.625 where: short stacking energy: -161.277 Base-Backbone interact. energy: -0.001 local terms energy: -142.922058 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -48.606 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: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -509.920631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.920631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.854111 (E_RNA) where: Base-Base interactions energy: -378.302 where: short stacking energy: -149.361 Base-Backbone interact. energy: 0.157 local terms energy: -132.709027 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -36.593 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: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -515.092625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.092625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.339548 (E_RNA) where: Base-Base interactions energy: -383.168 where: short stacking energy: -137.002 Base-Backbone interact. energy: 0.631 local terms energy: -132.802781 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -488.145419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.145419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.232041 (E_RNA) where: Base-Base interactions energy: -368.937 where: short stacking energy: -135.866 Base-Backbone interact. energy: 0.624 local terms energy: -122.919083 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -621.953113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.953113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.020709 (E_RNA) where: Base-Base interactions energy: -461.162 where: short stacking energy: -174.474 Base-Backbone interact. energy: -0.004 local terms energy: -160.855137 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -609.814467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.814467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.114112 (E_RNA) where: Base-Base interactions energy: -446.072 where: short stacking energy: -172.422 Base-Backbone interact. energy: -0.042 local terms energy: -164.384850 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -600.096222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.096222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.493777 (E_RNA) where: Base-Base interactions energy: -447.917 where: short stacking energy: -175.833 Base-Backbone interact. energy: -0.000 local terms energy: -152.695484 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -593.163555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.163555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.593036 (E_RNA) where: Base-Base interactions energy: -439.131 where: short stacking energy: -166.774 Base-Backbone interact. energy: -0.001 local terms energy: -155.552800 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -586.859649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.859649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.957641 (E_RNA) where: Base-Base interactions energy: -443.315 where: short stacking energy: -172.149 Base-Backbone interact. energy: -0.042 local terms energy: -143.601427 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -50.957 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: 393 Temperature: 1.150000 Total energy: -581.053096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.053096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.123496 (E_RNA) where: Base-Base interactions energy: -433.065 where: short stacking energy: -167.597 Base-Backbone interact. energy: -0.413 local terms energy: -149.168733 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -574.541198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.541198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.952610 (E_RNA) where: Base-Base interactions energy: -429.981 where: short stacking energy: -165.492 Base-Backbone interact. energy: -0.001 local terms energy: -144.970847 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -514.814458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.814458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.509695 (E_RNA) where: Base-Base interactions energy: -381.473 where: short stacking energy: -140.093 Base-Backbone interact. energy: 1.063 local terms energy: -135.100118 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -37.083 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: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -500.925144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.925144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.941563 (E_RNA) where: Base-Base interactions energy: -379.567 where: short stacking energy: -140.279 Base-Backbone interact. energy: -0.685 local terms energy: -126.690180 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 6.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -503.510452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.510452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.077344 (E_RNA) where: Base-Base interactions energy: -380.181 where: short stacking energy: -140.617 Base-Backbone interact. energy: 3.593 local terms energy: -127.488889 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -607.524455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.524455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.637777 (E_RNA) where: Base-Base interactions energy: -447.125 where: short stacking energy: -173.953 Base-Backbone interact. energy: -0.001 local terms energy: -160.511643 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -50.770 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: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -608.261145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.261145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.341881 (E_RNA) where: Base-Base interactions energy: -441.643 where: short stacking energy: -168.090 Base-Backbone interact. energy: -0.157 local terms energy: -166.542318 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -597.494003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.494003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.843238 (E_RNA) where: Base-Base interactions energy: -433.986 where: short stacking energy: -165.767 Base-Backbone interact. energy: -0.002 local terms energy: -163.855325 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -50.500 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: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -594.151568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.151568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.600214 (E_RNA) where: Base-Base interactions energy: -438.879 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.122 local terms energy: -156.261427 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -585.399558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.399558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.529280 (E_RNA) where: Base-Base interactions energy: -440.566 where: short stacking energy: -167.760 Base-Backbone interact. energy: -0.004 local terms energy: -144.959284 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -573.877132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.877132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.362453 (E_RNA) where: Base-Base interactions energy: -425.902 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.013 local terms energy: -150.599656 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.153 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -582.284046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.284046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.226567 (E_RNA) where: Base-Base interactions energy: -429.286 where: short stacking energy: -165.472 Base-Backbone interact. energy: -0.002 local terms energy: -153.938902 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -499.284173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.284173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.237364 (E_RNA) where: Base-Base interactions energy: -370.491 where: short stacking energy: -135.204 Base-Backbone interact. energy: 1.072 local terms energy: -131.975831 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -499.392343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.392343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.098282 (E_RNA) where: Base-Base interactions energy: -379.053 where: short stacking energy: -135.703 Base-Backbone interact. energy: 1.074 local terms energy: -127.119267 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 5.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -468.340016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.340016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.168270 (E_RNA) where: Base-Base interactions energy: -365.740 where: short stacking energy: -134.513 Base-Backbone interact. energy: 0.438 local terms energy: -109.865331 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -35.080 Dist. restrs. and SS energy: 6.828 (S_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: 395 Temperature: 0.900000 Total energy: -608.672112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.672112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.744174 (E_RNA) where: Base-Base interactions energy: -446.216 where: short stacking energy: -172.086 Base-Backbone interact. energy: -0.016 local terms energy: -162.775058 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -602.111757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.111757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.301235 (E_RNA) where: Base-Base interactions energy: -445.843 where: short stacking energy: -169.927 Base-Backbone interact. energy: -0.123 local terms energy: -156.335178 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -48.408 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: 395 Temperature: 1.000000 Total energy: -595.176675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.176675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.527228 (E_RNA) where: Base-Base interactions energy: -441.546 where: short stacking energy: -165.887 Base-Backbone interact. energy: -0.004 local terms energy: -156.287741 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.311 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -587.106742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.106742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.818840 (E_RNA) where: Base-Base interactions energy: -434.799 where: short stacking energy: -168.146 Base-Backbone interact. energy: -0.095 local terms energy: -154.264902 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -46.584 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -584.921019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.921019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.214445 (E_RNA) where: Base-Base interactions energy: -434.370 where: short stacking energy: -161.390 Base-Backbone interact. energy: -0.004 local terms energy: -150.840653 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -47.845 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: 395 Temperature: 1.150000 Total energy: -571.943228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.943228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.254026 (E_RNA) where: Base-Base interactions energy: -426.543 where: short stacking energy: -162.215 Base-Backbone interact. energy: -0.223 local terms energy: -145.488684 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -564.440669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.440669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.661678 (E_RNA) where: Base-Base interactions energy: -423.870 where: short stacking energy: -160.669 Base-Backbone interact. energy: -0.001 local terms energy: -140.790615 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -512.229864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.229864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.967681 (E_RNA) where: Base-Base interactions energy: -380.770 where: short stacking energy: -144.371 Base-Backbone interact. energy: 0.939 local terms energy: -135.136332 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -41.426 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: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -505.574086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.574086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.497348 (E_RNA) where: Base-Base interactions energy: -380.433 where: short stacking energy: -136.018 Base-Backbone interact. energy: 2.411 local terms energy: -128.475426 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -34.238 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: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -496.086461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.086461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.025016 (E_RNA) where: Base-Base interactions energy: -377.538 where: short stacking energy: -139.797 Base-Backbone interact. energy: -0.613 local terms energy: -119.874000 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -41.182 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -617.287147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.287147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.560246 (E_RNA) where: Base-Base interactions energy: -445.677 where: short stacking energy: -174.276 Base-Backbone interact. energy: -0.004 local terms energy: -172.341107 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.273 (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: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -602.840463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.840463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.027441 (E_RNA) where: Base-Base interactions energy: -433.201 where: short stacking energy: -161.076 Base-Backbone interact. energy: -0.001 local terms energy: -171.311353 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -593.299827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.299827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.417678 (E_RNA) where: Base-Base interactions energy: -438.672 where: short stacking energy: -167.280 Base-Backbone interact. energy: -0.122 local terms energy: -154.745139 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -585.210806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.210806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.532488 (E_RNA) where: Base-Base interactions energy: -436.550 where: short stacking energy: -169.132 Base-Backbone interact. energy: -0.002 local terms energy: -148.980166 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -576.092325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.092325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.601840 (E_RNA) where: Base-Base interactions energy: -433.694 where: short stacking energy: -156.410 Base-Backbone interact. energy: -0.003 local terms energy: -142.904543 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -48.862 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: 396 Temperature: 1.150000 Total energy: -582.647786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.647786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.808561 (E_RNA) where: Base-Base interactions energy: -433.228 where: short stacking energy: -164.519 Base-Backbone interact. energy: -0.215 local terms energy: -149.618312 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -557.904299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.904299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.694109 (E_RNA) where: Base-Base interactions energy: -415.535 where: short stacking energy: -157.436 Base-Backbone interact. energy: -0.577 local terms energy: -143.239860 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -512.959265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.959265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.312107 (E_RNA) where: Base-Base interactions energy: -388.956 where: short stacking energy: -148.219 Base-Backbone interact. energy: 0.146 local terms energy: -127.502273 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -511.489976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.489976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.550197 (E_RNA) where: Base-Base interactions energy: -383.676 where: short stacking energy: -142.050 Base-Backbone interact. energy: 0.339 local terms energy: -129.213153 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -38.852 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -496.364390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.364390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.638190 (E_RNA) where: Base-Base interactions energy: -372.949 where: short stacking energy: -128.994 Base-Backbone interact. energy: -0.808 local terms energy: -126.881606 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -613.803699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.803699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.018159 (E_RNA) where: Base-Base interactions energy: -453.640 where: short stacking energy: -177.294 Base-Backbone interact. energy: -0.333 local terms energy: -160.045046 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -51.546 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: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -606.228830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.228830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.596502 (E_RNA) where: Base-Base interactions energy: -444.704 where: short stacking energy: -169.139 Base-Backbone interact. energy: -0.283 local terms energy: -161.609114 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -585.312380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.312380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.060583 (E_RNA) where: Base-Base interactions energy: -433.143 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.030 local terms energy: -153.700692 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -594.201657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.201657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.333735 (E_RNA) where: Base-Base interactions energy: -437.597 where: short stacking energy: -169.437 Base-Backbone interact. energy: -0.001 local terms energy: -156.735452 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -49.650 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: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -579.666830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.666830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.933486 (E_RNA) where: Base-Base interactions energy: -442.403 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.001 local terms energy: -137.529802 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -567.619511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.619511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.009002 (E_RNA) where: Base-Base interactions energy: -433.222 where: short stacking energy: -166.683 Base-Backbone interact. energy: -0.319 local terms energy: -134.468269 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -567.226116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.226116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.660504 (E_RNA) where: Base-Base interactions energy: -417.606 where: short stacking energy: -158.480 Base-Backbone interact. energy: -0.006 local terms energy: -150.048952 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -47.459 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: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -520.235853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.235853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.539805 (E_RNA) where: Base-Base interactions energy: -386.587 where: short stacking energy: -144.637 Base-Backbone interact. energy: 0.009 local terms energy: -133.961424 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -517.068858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.068858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.350555 (E_RNA) where: Base-Base interactions energy: -390.049 where: short stacking energy: -142.151 Base-Backbone interact. energy: 0.305 local terms energy: -134.606356 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 7.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -510.767294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.767294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.604149 (E_RNA) where: Base-Base interactions energy: -385.116 where: short stacking energy: -143.749 Base-Backbone interact. energy: 2.728 local terms energy: -131.215954 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -620.108691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.108691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.143980 (E_RNA) where: Base-Base interactions energy: -450.586 where: short stacking energy: -175.967 Base-Backbone interact. energy: -0.000 local terms energy: -169.557432 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -606.512233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.512233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.786720 (E_RNA) where: Base-Base interactions energy: -448.324 where: short stacking energy: -175.324 Base-Backbone interact. energy: -0.042 local terms energy: -158.421012 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -49.004 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: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -590.100798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.100798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.364195 (E_RNA) where: Base-Base interactions energy: -434.536 where: short stacking energy: -166.470 Base-Backbone interact. energy: -0.001 local terms energy: -155.827479 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -599.053278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.053278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.591262 (E_RNA) where: Base-Base interactions energy: -446.311 where: short stacking energy: -172.060 Base-Backbone interact. energy: -0.000 local terms energy: -153.659802 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -584.148777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.148777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.463993 (E_RNA) where: Base-Base interactions energy: -433.482 where: short stacking energy: -169.528 Base-Backbone interact. energy: -0.000 local terms energy: -151.214406 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -592.270279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.270279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.719076 (E_RNA) where: Base-Base interactions energy: -433.285 where: short stacking energy: -168.619 Base-Backbone interact. energy: -0.453 local terms energy: -159.581768 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -581.184142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.184142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.748465 (E_RNA) where: Base-Base interactions energy: -427.936 where: short stacking energy: -160.442 Base-Backbone interact. energy: -0.497 local terms energy: -153.315712 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -49.877 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: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -506.870590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.870590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.547080 (E_RNA) where: Base-Base interactions energy: -381.827 where: short stacking energy: -143.367 Base-Backbone interact. energy: 1.474 local terms energy: -128.193549 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -34.380 Dist. restrs. and SS energy: 1.676 (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: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -506.951090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.951090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.551748 (E_RNA) where: Base-Base interactions energy: -387.331 where: short stacking energy: -141.883 Base-Backbone interact. energy: -1.110 local terms energy: -124.110241 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 5.601 (S_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: 398 Temperature: 1.350000 Total energy: -506.659400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.659400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.155809 (E_RNA) where: Base-Base interactions energy: -379.957 where: short stacking energy: -142.893 Base-Backbone interact. energy: 0.236 local terms energy: -129.434563 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -615.324211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.324211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.811680 (E_RNA) where: Base-Base interactions energy: -449.765 where: short stacking energy: -174.524 Base-Backbone interact. energy: -0.001 local terms energy: -166.046340 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -50.281 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: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -603.168025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.168025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.513191 (E_RNA) where: Base-Base interactions energy: -449.219 where: short stacking energy: -177.797 Base-Backbone interact. energy: -0.001 local terms energy: -154.293032 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -593.793720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.793720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.210773 (E_RNA) where: Base-Base interactions energy: -430.950 where: short stacking energy: -166.523 Base-Backbone interact. energy: -0.002 local terms energy: -163.258810 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -585.785813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.785813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.352766 (E_RNA) where: Base-Base interactions energy: -438.544 where: short stacking energy: -166.338 Base-Backbone interact. energy: -0.001 local terms energy: -147.841890 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -578.986712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.986712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.290699 (E_RNA) where: Base-Base interactions energy: -431.405 where: short stacking energy: -164.697 Base-Backbone interact. energy: -0.167 local terms energy: -151.661286 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.943 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -582.645214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.645214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.276665 (E_RNA) where: Base-Base interactions energy: -432.980 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.123 local terms energy: -150.173470 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -49.683 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: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -581.561287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.561287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.996220 (E_RNA) where: Base-Base interactions energy: -423.478 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.000 local terms energy: -159.939378 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -529.449741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.449741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.066981 (E_RNA) where: Base-Base interactions energy: -394.507 where: short stacking energy: -149.388 Base-Backbone interact. energy: -0.548 local terms energy: -135.012090 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -37.408 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: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -504.770661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.770661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.421731 (E_RNA) where: Base-Base interactions energy: -367.353 where: short stacking energy: -136.746 Base-Backbone interact. energy: 2.793 local terms energy: -142.337798 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -517.481435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.481435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.739794 (E_RNA) where: Base-Base interactions energy: -391.973 where: short stacking energy: -142.865 Base-Backbone interact. energy: -0.286 local terms energy: -125.918184 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -35.434 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -614.635933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.635933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.687852 (E_RNA) where: Base-Base interactions energy: -452.652 where: short stacking energy: -174.864 Base-Backbone interact. energy: -0.529 local terms energy: -161.507686 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -607.572678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.572678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.820143 (E_RNA) where: Base-Base interactions energy: -454.849 where: short stacking energy: -176.288 Base-Backbone interact. energy: -0.002 local terms energy: -152.968550 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -50.073 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: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -598.335846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.335846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.600524 (E_RNA) where: Base-Base interactions energy: -450.984 where: short stacking energy: -170.491 Base-Backbone interact. energy: -0.001 local terms energy: -147.615582 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -47.892 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: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -588.795873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.795873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.099672 (E_RNA) where: Base-Base interactions energy: -438.391 where: short stacking energy: -167.035 Base-Backbone interact. energy: -0.001 local terms energy: -154.879727 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.172 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -599.706396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.706396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.255275 (E_RNA) where: Base-Base interactions energy: -439.358 where: short stacking energy: -169.026 Base-Backbone interact. energy: -0.008 local terms energy: -161.287389 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -582.593467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.593467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.926109 (E_RNA) where: Base-Base interactions energy: -432.155 where: short stacking energy: -167.824 Base-Backbone interact. energy: -0.130 local terms energy: -151.213299 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -520.009192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.009192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.349086 (E_RNA) where: Base-Base interactions energy: -383.393 where: short stacking energy: -146.757 Base-Backbone interact. energy: 0.258 local terms energy: -138.214190 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -38.005 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -568.128019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.128019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.303610 (E_RNA) where: Base-Base interactions energy: -428.853 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.010 local terms energy: -139.439981 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -522.665718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.665718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.042013 (E_RNA) where: Base-Base interactions energy: -400.674 where: short stacking energy: -145.062 Base-Backbone interact. energy: 2.890 local terms energy: -125.337806 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -488.562529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.562529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.067437 (E_RNA) where: Base-Base interactions energy: -375.324 where: short stacking energy: -134.138 Base-Backbone interact. energy: -0.843 local terms energy: -115.900795 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 3.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -615.302746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.302746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.619168 (E_RNA) where: Base-Base interactions energy: -447.087 where: short stacking energy: -171.419 Base-Backbone interact. energy: -0.002 local terms energy: -168.529560 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -600.201631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.201631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.480174 (E_RNA) where: Base-Base interactions energy: -445.596 where: short stacking energy: -174.386 Base-Backbone interact. energy: -0.001 local terms energy: -154.883739 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -47.246 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: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -606.249905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.249905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.578426 (E_RNA) where: Base-Base interactions energy: -453.724 where: short stacking energy: -175.277 Base-Backbone interact. energy: -0.126 local terms energy: -152.727874 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -600.116798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.116798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.064532 (E_RNA) where: Base-Base interactions energy: -434.211 where: short stacking energy: -162.068 Base-Backbone interact. energy: -0.007 local terms energy: -167.121417 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -584.625881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.625881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.108595 (E_RNA) where: Base-Base interactions energy: -443.465 where: short stacking energy: -170.301 Base-Backbone interact. energy: -0.045 local terms energy: -143.765049 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.166 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -585.769751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.769751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.060088 (E_RNA) where: Base-Base interactions energy: -436.297 where: short stacking energy: -170.317 Base-Backbone interact. energy: -0.041 local terms energy: -149.721763 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -48.728 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: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -520.095492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.095492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.670996 (E_RNA) where: Base-Base interactions energy: -401.407 where: short stacking energy: -143.938 Base-Backbone interact. energy: 0.297 local terms energy: -119.561193 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -36.108 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: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -572.865747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.865747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.912534 (E_RNA) where: Base-Base interactions energy: -430.874 where: short stacking energy: -166.081 Base-Backbone interact. energy: -0.005 local terms energy: -143.033420 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -507.924791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.924791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.173616 (E_RNA) where: Base-Base interactions energy: -384.193 where: short stacking energy: -141.014 Base-Backbone interact. energy: -0.499 local terms energy: -123.855902 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -497.645883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.645883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.343817 (E_RNA) where: Base-Base interactions energy: -375.044 where: short stacking energy: -135.590 Base-Backbone interact. energy: -0.789 local terms energy: -122.511068 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -36.889 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: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -615.153213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.153213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.429926 (E_RNA) where: Base-Base interactions energy: -447.967 where: short stacking energy: -173.107 Base-Backbone interact. energy: -0.043 local terms energy: -167.420146 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -50.769 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: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -602.913899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.913899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.264918 (E_RNA) where: Base-Base interactions energy: -446.355 where: short stacking energy: -172.086 Base-Backbone interact. energy: -0.001 local terms energy: -156.909339 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -595.526864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.526864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.794808 (E_RNA) where: Base-Base interactions energy: -439.452 where: short stacking energy: -172.920 Base-Backbone interact. energy: -0.242 local terms energy: -156.101265 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -50.926 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: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -596.918721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.918721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.160634 (E_RNA) where: Base-Base interactions energy: -444.209 where: short stacking energy: -171.005 Base-Backbone interact. energy: -0.002 local terms energy: -153.241219 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.242 (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: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -589.643707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.643707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.916384 (E_RNA) where: Base-Base interactions energy: -434.710 where: short stacking energy: -169.590 Base-Backbone interact. energy: -0.018 local terms energy: -155.188926 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -48.892 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: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -583.039443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.039443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.326509 (E_RNA) where: Base-Base interactions energy: -440.716 where: short stacking energy: -168.667 Base-Backbone interact. energy: -0.243 local terms energy: -142.367462 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -48.393 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: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -573.868094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.868094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.277566 (E_RNA) where: Base-Base interactions energy: -438.264 where: short stacking energy: -165.586 Base-Backbone interact. energy: -0.003 local terms energy: -136.010471 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -48.232 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: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -513.695809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.695809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.946416 (E_RNA) where: Base-Base interactions energy: -372.603 where: short stacking energy: -136.109 Base-Backbone interact. energy: 0.935 local terms energy: -142.278723 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -40.393 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: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -508.330130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.330130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.514360 (E_RNA) where: Base-Base interactions energy: -376.204 where: short stacking energy: -135.930 Base-Backbone interact. energy: -0.335 local terms energy: -133.321762 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -480.283792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.283792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.917048 (E_RNA) where: Base-Base interactions energy: -355.390 where: short stacking energy: -128.092 Base-Backbone interact. energy: -0.814 local terms energy: -126.743729 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -613.753295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.753295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.102763 (E_RNA) where: Base-Base interactions energy: -444.792 where: short stacking energy: -170.001 Base-Backbone interact. energy: -0.238 local terms energy: -169.071806 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -47.735 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: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -604.942383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.942383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.225881 (E_RNA) where: Base-Base interactions energy: -444.205 where: short stacking energy: -172.381 Base-Backbone interact. energy: -0.089 local terms energy: -160.932216 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -49.124 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: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -600.235913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.235913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.798676 (E_RNA) where: Base-Base interactions energy: -438.679 where: short stacking energy: -169.930 Base-Backbone interact. energy: -0.042 local terms energy: -162.078060 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -597.642087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.642087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.966939 (E_RNA) where: Base-Base interactions energy: -440.725 where: short stacking energy: -171.389 Base-Backbone interact. energy: -0.254 local terms energy: -157.524593 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -588.767809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.767809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.030211 (E_RNA) where: Base-Base interactions energy: -436.585 where: short stacking energy: -165.472 Base-Backbone interact. energy: -0.001 local terms energy: -152.443985 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -592.290103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.290103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.585093 (E_RNA) where: Base-Base interactions energy: -434.928 where: short stacking energy: -172.213 Base-Backbone interact. energy: -0.042 local terms energy: -157.615109 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -49.690 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: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -575.620568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.620568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.890700 (E_RNA) where: Base-Base interactions energy: -429.454 where: short stacking energy: -167.810 Base-Backbone interact. energy: -0.001 local terms energy: -146.435254 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -513.036898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.036898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.904898 (E_RNA) where: Base-Base interactions energy: -383.143 where: short stacking energy: -145.435 Base-Backbone interact. energy: -0.630 local terms energy: -130.131422 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -499.584534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.584534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.161756 (E_RNA) where: Base-Base interactions energy: -384.745 where: short stacking energy: -136.672 Base-Backbone interact. energy: 0.070 local terms energy: -116.486870 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -485.130945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.130945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.640154 (E_RNA) where: Base-Base interactions energy: -351.726 where: short stacking energy: -130.399 Base-Backbone interact. energy: 1.406 local terms energy: -141.320298 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -38.853 Dist. restrs. and SS energy: 6.509 (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: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -611.031779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.031779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.126157 (E_RNA) where: Base-Base interactions energy: -453.860 where: short stacking energy: -176.346 Base-Backbone interact. energy: -0.001 local terms energy: -157.265299 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -52.874 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: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -619.458362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.458362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.678408 (E_RNA) where: Base-Base interactions energy: -458.049 where: short stacking energy: -178.302 Base-Backbone interact. energy: -0.001 local terms energy: -161.627966 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -605.007889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.007889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.498831 (E_RNA) where: Base-Base interactions energy: -439.419 where: short stacking energy: -172.244 Base-Backbone interact. energy: -0.005 local terms energy: -166.074644 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -52.010 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: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -596.356107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.356107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.489041 (E_RNA) where: Base-Base interactions energy: -444.704 where: short stacking energy: -174.528 Base-Backbone interact. energy: -0.001 local terms energy: -151.783932 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -50.892 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: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -590.294057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.294057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.733827 (E_RNA) where: Base-Base interactions energy: -434.400 where: short stacking energy: -164.795 Base-Backbone interact. energy: -0.002 local terms energy: -156.331103 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -51.039 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: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -582.608147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.608147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.999518 (E_RNA) where: Base-Base interactions energy: -434.225 where: short stacking energy: -167.528 Base-Backbone interact. energy: -0.787 local terms energy: -149.267937 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -573.994289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.994289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.362712 (E_RNA) where: Base-Base interactions energy: -421.569 where: short stacking energy: -169.929 Base-Backbone interact. energy: -0.002 local terms energy: -152.791429 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -536.983524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.983524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.217491 (E_RNA) where: Base-Base interactions energy: -409.434 where: short stacking energy: -155.469 Base-Backbone interact. energy: 6.148 local terms energy: -134.931477 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -40.958 Dist. restrs. and SS energy: 1.234 (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: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -513.349153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.349153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.256077 (E_RNA) where: Base-Base interactions energy: -381.191 where: short stacking energy: -141.393 Base-Backbone interact. energy: -1.824 local terms energy: -131.241962 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 0.907 (S_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: 404 Temperature: 1.350000 Total energy: -489.289228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.289228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.543907 (E_RNA) where: Base-Base interactions energy: -363.836 where: short stacking energy: -137.775 Base-Backbone interact. energy: -0.754 local terms energy: -125.953367 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -613.946826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.946826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.158181 (E_RNA) where: Base-Base interactions energy: -448.711 where: short stacking energy: -168.721 Base-Backbone interact. energy: -0.122 local terms energy: -165.325492 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -49.300 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: 405 Temperature: 0.950000 Total energy: -610.868410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.868410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.146045 (E_RNA) where: Base-Base interactions energy: -441.191 where: short stacking energy: -169.669 Base-Backbone interact. energy: -0.010 local terms energy: -169.944279 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -51.084 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: 10 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -607.245365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.245365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.323699 (E_RNA) where: Base-Base interactions energy: -443.250 where: short stacking energy: -167.384 Base-Backbone interact. energy: -0.130 local terms energy: -163.943763 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -600.891786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.891786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.281385 (E_RNA) where: Base-Base interactions energy: -439.281 where: short stacking energy: -172.518 Base-Backbone interact. energy: -0.000 local terms energy: -162.000295 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -581.434284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.434284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.659787 (E_RNA) where: Base-Base interactions energy: -429.234 where: short stacking energy: -161.955 Base-Backbone interact. energy: -0.213 local terms energy: -152.212681 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -590.400368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.400368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.674934 (E_RNA) where: Base-Base interactions energy: -433.850 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.168 local terms energy: -156.656169 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -51.250 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: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -573.175063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.175063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.950946 (E_RNA) where: Base-Base interactions energy: -426.895 where: short stacking energy: -167.873 Base-Backbone interact. energy: -0.003 local terms energy: -147.257249 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -526.613693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.613693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.379502 (E_RNA) where: Base-Base interactions energy: -405.686 where: short stacking energy: -149.539 Base-Backbone interact. energy: 10.910 local terms energy: -132.603564 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -524.671268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.671268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.633282 (E_RNA) where: Base-Base interactions energy: -402.060 where: short stacking energy: -156.514 Base-Backbone interact. energy: 2.969 local terms energy: -126.542408 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -486.833494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.833494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.370228 (E_RNA) where: Base-Base interactions energy: -368.177 where: short stacking energy: -132.347 Base-Backbone interact. energy: -1.211 local terms energy: -122.982303 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 5.537 (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: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -613.787349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.787349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.970162 (E_RNA) where: Base-Base interactions energy: -448.915 where: short stacking energy: -173.649 Base-Backbone interact. energy: -0.000 local terms energy: -165.054911 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -49.335 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: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -603.178999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.178999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.459465 (E_RNA) where: Base-Base interactions energy: -442.151 where: short stacking energy: -172.285 Base-Backbone interact. energy: -0.026 local terms energy: -161.282615 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -48.807 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: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -615.507112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.507112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.573267 (E_RNA) where: Base-Base interactions energy: -452.770 where: short stacking energy: -170.146 Base-Backbone interact. energy: -0.241 local terms energy: -162.562656 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -598.892219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.892219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.118959 (E_RNA) where: Base-Base interactions energy: -447.062 where: short stacking energy: -178.583 Base-Backbone interact. energy: -0.000 local terms energy: -152.056378 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -47.645 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: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -583.708658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.708658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.787688 (E_RNA) where: Base-Base interactions energy: -426.095 where: short stacking energy: -157.705 Base-Backbone interact. energy: -0.001 local terms energy: -157.692282 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -47.405 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: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -581.281106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.281106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.876689 (E_RNA) where: Base-Base interactions energy: -433.579 where: short stacking energy: -164.957 Base-Backbone interact. energy: -0.001 local terms energy: -148.677463 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -569.284578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.284578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.855147 (E_RNA) where: Base-Base interactions energy: -427.105 where: short stacking energy: -167.354 Base-Backbone interact. energy: -0.002 local terms energy: -144.587746 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.840 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -505.510100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.510100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.370018 (E_RNA) where: Base-Base interactions energy: -377.090 where: short stacking energy: -138.701 Base-Backbone interact. energy: -1.608 local terms energy: -129.671661 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -505.953874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.953874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.953932 (E_RNA) where: Base-Base interactions energy: -380.905 where: short stacking energy: -137.369 Base-Backbone interact. energy: -0.284 local terms energy: -125.764694 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -510.501062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.501062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.117426 (E_RNA) where: Base-Base interactions energy: -382.663 where: short stacking energy: -143.318 Base-Backbone interact. energy: -0.521 local terms energy: -127.933423 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -610.761156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.761156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.073459 (E_RNA) where: Base-Base interactions energy: -451.174 where: short stacking energy: -175.736 Base-Backbone interact. energy: -0.166 local terms energy: -159.733805 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -601.483781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.483781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.783168 (E_RNA) where: Base-Base interactions energy: -444.514 where: short stacking energy: -172.167 Base-Backbone interact. energy: -0.163 local terms energy: -157.106859 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -49.780 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: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -600.227782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.227782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.073549 (E_RNA) where: Base-Base interactions energy: -441.859 where: short stacking energy: -170.333 Base-Backbone interact. energy: -0.001 local terms energy: -159.457187 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -596.877807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.877807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.094155 (E_RNA) where: Base-Base interactions energy: -423.716 where: short stacking energy: -167.450 Base-Backbone interact. energy: -0.804 local terms energy: -172.574669 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -574.464751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.464751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.789721 (E_RNA) where: Base-Base interactions energy: -432.392 where: short stacking energy: -159.990 Base-Backbone interact. energy: -0.001 local terms energy: -142.397147 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -45.151 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: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -580.378865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.378865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.978819 (E_RNA) where: Base-Base interactions energy: -430.556 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.281 local terms energy: -150.993316 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -570.433030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.433030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.800732 (E_RNA) where: Base-Base interactions energy: -424.607 where: short stacking energy: -164.754 Base-Backbone interact. energy: -0.001 local terms energy: -148.324474 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.133 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -514.883565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.883565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.495215 (E_RNA) where: Base-Base interactions energy: -394.021 where: short stacking energy: -144.800 Base-Backbone interact. energy: 0.508 local terms energy: -121.982300 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -35.169 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: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -510.902006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.902006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.662457 (E_RNA) where: Base-Base interactions energy: -371.040 where: short stacking energy: -136.595 Base-Backbone interact. energy: -1.378 local terms energy: -139.244552 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -502.142635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.142635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.424334 (E_RNA) where: Base-Base interactions energy: -385.238 where: short stacking energy: -147.881 Base-Backbone interact. energy: -0.226 local terms energy: -117.960624 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -612.001034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.001034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.181600 (E_RNA) where: Base-Base interactions energy: -448.577 where: short stacking energy: -172.625 Base-Backbone interact. energy: -0.002 local terms energy: -163.602862 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -50.544 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: 408 Temperature: 0.950000 Total energy: -597.452210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.452210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.830876 (E_RNA) where: Base-Base interactions energy: -440.150 where: short stacking energy: -167.767 Base-Backbone interact. energy: -0.001 local terms energy: -158.278230 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -601.658252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.658252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.016025 (E_RNA) where: Base-Base interactions energy: -448.154 where: short stacking energy: -172.384 Base-Backbone interact. energy: -0.327 local terms energy: -153.534246 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -48.805 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: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -597.945640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.945640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.465209 (E_RNA) where: Base-Base interactions energy: -437.949 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.240 local terms energy: -160.275773 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -48.684 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: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -591.880513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.880513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.551765 (E_RNA) where: Base-Base interactions energy: -429.420 where: short stacking energy: -170.926 Base-Backbone interact. energy: -0.401 local terms energy: -162.974308 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -52.214 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -565.391785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.391785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.810240 (E_RNA) where: Base-Base interactions energy: -425.115 where: short stacking energy: -164.688 Base-Backbone interact. energy: -0.300 local terms energy: -140.394668 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -577.152883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.152883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.460185 (E_RNA) where: Base-Base interactions energy: -432.374 where: short stacking energy: -161.747 Base-Backbone interact. energy: -0.006 local terms energy: -145.080061 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -46.494 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: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -508.100026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.100026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.470214 (E_RNA) where: Base-Base interactions energy: -371.123 where: short stacking energy: -129.760 Base-Backbone interact. energy: -0.463 local terms energy: -141.883987 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 5.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -513.482494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.482494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.171087 (E_RNA) where: Base-Base interactions energy: -389.024 where: short stacking energy: -149.545 Base-Backbone interact. energy: 4.518 local terms energy: -130.665366 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -489.793097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.793097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.165949 (E_RNA) where: Base-Base interactions energy: -372.488 where: short stacking energy: -132.987 Base-Backbone interact. energy: 2.425 local terms energy: -123.604254 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.502 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -602.289025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.289025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.638684 (E_RNA) where: Base-Base interactions energy: -447.524 where: short stacking energy: -171.446 Base-Backbone interact. energy: -0.006 local terms energy: -155.108458 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -50.695 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: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -615.967872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.967872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.173799 (E_RNA) where: Base-Base interactions energy: -446.536 where: short stacking energy: -175.346 Base-Backbone interact. energy: -0.157 local terms energy: -169.481152 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -53.154 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: 409 Temperature: 1.000000 Total energy: -590.839123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.839123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.872899 (E_RNA) where: Base-Base interactions energy: -447.945 where: short stacking energy: -168.803 Base-Backbone interact. energy: -0.002 local terms energy: -142.926223 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -598.105328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.105328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.281367 (E_RNA) where: Base-Base interactions energy: -442.208 where: short stacking energy: -171.461 Base-Backbone interact. energy: -0.000 local terms energy: -156.072705 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -602.905471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.905471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.115862 (E_RNA) where: Base-Base interactions energy: -433.554 where: short stacking energy: -167.380 Base-Backbone interact. energy: -0.578 local terms energy: -168.983726 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -50.315 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: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -572.424990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.424990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.706352 (E_RNA) where: Base-Base interactions energy: -431.271 where: short stacking energy: -163.764 Base-Backbone interact. energy: -0.042 local terms energy: -141.392990 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -580.216663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.216663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.932370 (E_RNA) where: Base-Base interactions energy: -431.148 where: short stacking energy: -165.292 Base-Backbone interact. energy: -0.001 local terms energy: -149.783296 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -50.396 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: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -520.853789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.853789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.188831 (E_RNA) where: Base-Base interactions energy: -394.664 where: short stacking energy: -144.803 Base-Backbone interact. energy: -1.105 local terms energy: -125.420655 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -37.212 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: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -515.243011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.243011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.678256 (E_RNA) where: Base-Base interactions energy: -384.801 where: short stacking energy: -142.293 Base-Backbone interact. energy: -0.597 local terms energy: -130.280100 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -37.805 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: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -485.325817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.325817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.395296 (E_RNA) where: Base-Base interactions energy: -386.637 where: short stacking energy: -137.029 Base-Backbone interact. energy: 1.082 local terms energy: -104.830123 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -11.992 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.990 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -608.372065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.372065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.010233 (E_RNA) where: Base-Base interactions energy: -449.609 where: short stacking energy: -176.146 Base-Backbone interact. energy: -0.043 local terms energy: -159.358836 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -603.654951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.654951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.135457 (E_RNA) where: Base-Base interactions energy: -437.702 where: short stacking energy: -167.170 Base-Backbone interact. energy: -0.001 local terms energy: -166.431617 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -48.967 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: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -607.177027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.177027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.397027 (E_RNA) where: Base-Base interactions energy: -445.464 where: short stacking energy: -174.823 Base-Backbone interact. energy: -0.058 local terms energy: -161.875522 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -49.023 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: 410 Temperature: 1.050000 Total energy: -599.620502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.620502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.709245 (E_RNA) where: Base-Base interactions energy: -446.680 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.044 local terms energy: -152.985054 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -592.609553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.609553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.067358 (E_RNA) where: Base-Base interactions energy: -439.457 where: short stacking energy: -169.418 Base-Backbone interact. energy: -0.158 local terms energy: -153.452485 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -571.072783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.072783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.540961 (E_RNA) where: Base-Base interactions energy: -432.425 where: short stacking energy: -171.240 Base-Backbone interact. energy: -0.581 local terms energy: -138.534818 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -47.208 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: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -541.347047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.347047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.919609 (E_RNA) where: Base-Base interactions energy: -398.642 where: short stacking energy: -150.788 Base-Backbone interact. energy: 0.080 local terms energy: -143.358119 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -40.287 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: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -570.496063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.496063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.939719 (E_RNA) where: Base-Base interactions energy: -428.436 where: short stacking energy: -166.682 Base-Backbone interact. energy: -0.001 local terms energy: -142.502607 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -49.035 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: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -493.029128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.029128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.910901 (E_RNA) where: Base-Base interactions energy: -366.873 where: short stacking energy: -134.234 Base-Backbone interact. energy: 1.341 local terms energy: -133.378821 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 5.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -505.275141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.275141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.123102 (E_RNA) where: Base-Base interactions energy: -379.989 where: short stacking energy: -146.376 Base-Backbone interact. energy: 2.863 local terms energy: -128.996310 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -39.321 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: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -617.041373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.041373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.321727 (E_RNA) where: Base-Base interactions energy: -449.229 where: short stacking energy: -173.422 Base-Backbone interact. energy: -0.002 local terms energy: -168.089857 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -603.088921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.088921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.167903 (E_RNA) where: Base-Base interactions energy: -446.378 where: short stacking energy: -169.638 Base-Backbone interact. energy: -0.240 local terms energy: -156.549769 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -597.370893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.370893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.500818 (E_RNA) where: Base-Base interactions energy: -452.597 where: short stacking energy: -176.465 Base-Backbone interact. energy: 0.155 local terms energy: -145.059417 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -50.736 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: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -598.414830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.414830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.778578 (E_RNA) where: Base-Base interactions energy: -439.858 where: short stacking energy: -169.730 Base-Backbone interact. energy: -0.118 local terms energy: -158.802870 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -584.785253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.785253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.300046 (E_RNA) where: Base-Base interactions energy: -435.432 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.002 local terms energy: -150.122045 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -547.345452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.345452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.680182 (E_RNA) where: Base-Base interactions energy: -410.802 where: short stacking energy: -148.882 Base-Backbone interact. energy: 0.710 local terms energy: -137.588086 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -38.210 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: 411 Temperature: 1.200000 Total energy: -564.501729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.501729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.960577 (E_RNA) where: Base-Base interactions energy: -418.160 where: short stacking energy: -157.632 Base-Backbone interact. energy: -0.045 local terms energy: -146.756047 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -48.400 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: 411 Temperature: 1.250000 Total energy: -506.599588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.599588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.006010 (E_RNA) where: Base-Base interactions energy: -375.456 where: short stacking energy: -137.564 Base-Backbone interact. energy: 0.153 local terms energy: -132.702871 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -564.804161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.804161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.057763 (E_RNA) where: Base-Base interactions energy: -428.453 where: short stacking energy: -163.330 Base-Backbone interact. energy: -0.009 local terms energy: -136.595096 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -493.965581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.965581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.839103 (E_RNA) where: Base-Base interactions energy: -369.227 where: short stacking energy: -138.928 Base-Backbone interact. energy: -0.769 local terms energy: -125.842845 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 1.874 (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: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -605.749483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.749483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.223468 (E_RNA) where: Base-Base interactions energy: -444.857 where: short stacking energy: -172.359 Base-Backbone interact. energy: -0.923 local terms energy: -160.443831 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -48.436 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: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -605.795295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.795295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.931802 (E_RNA) where: Base-Base interactions energy: -443.655 where: short stacking energy: -174.253 Base-Backbone interact. energy: -0.000 local terms energy: -162.276564 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -605.344108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.344108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.498975 (E_RNA) where: Base-Base interactions energy: -443.939 where: short stacking energy: -174.494 Base-Backbone interact. energy: -0.279 local terms energy: -161.280112 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -50.647 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: 412 Temperature: 1.050000 Total energy: -587.958786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.958786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.432506 (E_RNA) where: Base-Base interactions energy: -439.821 where: short stacking energy: -162.460 Base-Backbone interact. energy: -1.389 local terms energy: -147.222722 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -590.854437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.854437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.008859 (E_RNA) where: Base-Base interactions energy: -446.366 where: short stacking energy: -170.467 Base-Backbone interact. energy: -0.001 local terms energy: -144.641784 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -525.962637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.962637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.427659 (E_RNA) where: Base-Base interactions energy: -400.382 where: short stacking energy: -151.872 Base-Backbone interact. energy: 10.378 local terms energy: -137.423733 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: 1.465 (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: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -580.920037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.920037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.398889 (E_RNA) where: Base-Base interactions energy: -418.118 where: short stacking energy: -157.193 Base-Backbone interact. energy: -0.001 local terms energy: -163.279965 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -49.558 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: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -510.746682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.746682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.288340 (E_RNA) where: Base-Base interactions energy: -384.696 where: short stacking energy: -140.035 Base-Backbone interact. energy: -0.303 local terms energy: -126.289274 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -33.991 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: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -565.154348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.154348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.344424 (E_RNA) where: Base-Base interactions energy: -422.457 where: short stacking energy: -161.991 Base-Backbone interact. energy: -0.015 local terms energy: -142.872601 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -49.400 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: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -482.724661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.724661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.854017 (E_RNA) where: Base-Base interactions energy: -364.760 where: short stacking energy: -135.144 Base-Backbone interact. energy: -1.603 local terms energy: -124.803207 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -34.976 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -616.296472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.296472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.380459 (E_RNA) where: Base-Base interactions energy: -451.348 where: short stacking energy: -179.123 Base-Backbone interact. energy: -0.001 local terms energy: -165.032216 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -606.487388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.487388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.727790 (E_RNA) where: Base-Base interactions energy: -438.508 where: short stacking energy: -171.758 Base-Backbone interact. energy: -0.501 local terms energy: -167.718777 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -613.281426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.281426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.512024 (E_RNA) where: Base-Base interactions energy: -451.490 where: short stacking energy: -175.918 Base-Backbone interact. energy: -0.000 local terms energy: -162.021353 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -48.630 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: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -585.531641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.531641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.651419 (E_RNA) where: Base-Base interactions energy: -443.499 where: short stacking energy: -171.487 Base-Backbone interact. energy: -0.002 local terms energy: -142.473964 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -587.482701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.482701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.932277 (E_RNA) where: Base-Base interactions energy: -437.598 where: short stacking energy: -163.875 Base-Backbone interact. energy: -0.291 local terms energy: -150.043764 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -48.018 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: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -587.088350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.088350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.282248 (E_RNA) where: Base-Base interactions energy: -438.628 where: short stacking energy: -165.625 Base-Backbone interact. energy: -0.004 local terms energy: -148.650126 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -51.216 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: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -532.853198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.853198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.139341 (E_RNA) where: Base-Base interactions energy: -404.771 where: short stacking energy: -145.976 Base-Backbone interact. energy: -0.809 local terms energy: -127.559457 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -42.131 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: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -556.956769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.956769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.966775 (E_RNA) where: Base-Base interactions energy: -417.419 where: short stacking energy: -164.524 Base-Backbone interact. energy: -0.002 local terms energy: -140.545744 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -47.563 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: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -492.468326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.468326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.661252 (E_RNA) where: Base-Base interactions energy: -358.948 where: short stacking energy: -135.559 Base-Backbone interact. energy: -1.036 local terms energy: -135.677189 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -498.172717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.172717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.804462 (E_RNA) where: Base-Base interactions energy: -373.841 where: short stacking energy: -135.444 Base-Backbone interact. energy: -1.302 local terms energy: -123.661794 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -41.019 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: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -616.901453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.901453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.974478 (E_RNA) where: Base-Base interactions energy: -449.573 where: short stacking energy: -175.753 Base-Backbone interact. energy: -0.001 local terms energy: -167.409289 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -52.625 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -611.725029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.725029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.948381 (E_RNA) where: Base-Base interactions energy: -442.396 where: short stacking energy: -165.141 Base-Backbone interact. energy: -0.367 local terms energy: -169.184620 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -48.011 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: 414 Temperature: 1.000000 Total energy: -605.294176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.294176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.362774 (E_RNA) where: Base-Base interactions energy: -446.202 where: short stacking energy: -170.502 Base-Backbone interact. energy: -0.001 local terms energy: -159.160296 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -596.315201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.315201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.663146 (E_RNA) where: Base-Base interactions energy: -441.434 where: short stacking energy: -177.182 Base-Backbone interact. energy: -0.160 local terms energy: -155.069338 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -589.090592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.090592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.424846 (E_RNA) where: Base-Base interactions energy: -433.747 where: short stacking energy: -162.786 Base-Backbone interact. energy: -0.044 local terms energy: -155.633053 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -46.904 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: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -578.975263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.975263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.962713 (E_RNA) where: Base-Base interactions energy: -433.187 where: short stacking energy: -172.635 Base-Backbone interact. energy: -0.001 local terms energy: -146.775034 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -569.160243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.160243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.652196 (E_RNA) where: Base-Base interactions energy: -420.766 where: short stacking energy: -162.214 Base-Backbone interact. energy: -0.016 local terms energy: -148.870782 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -46.579 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: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -526.407622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.407622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.938673 (E_RNA) where: Base-Base interactions energy: -384.456 where: short stacking energy: -148.619 Base-Backbone interact. energy: -0.299 local terms energy: -143.183960 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -504.185003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.185003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.203880 (E_RNA) where: Base-Base interactions energy: -382.100 where: short stacking energy: -144.959 Base-Backbone interact. energy: 1.898 local terms energy: -125.001803 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -488.192866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.192866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.267842 (E_RNA) where: Base-Base interactions energy: -377.791 where: short stacking energy: -137.238 Base-Backbone interact. energy: -0.844 local terms energy: -110.633370 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -6.445 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -607.010419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.010419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.358698 (E_RNA) where: Base-Base interactions energy: -443.321 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.001 local terms energy: -164.037048 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -49.139 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: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -606.208542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.208542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.427641 (E_RNA) where: Base-Base interactions energy: -447.060 where: short stacking energy: -171.156 Base-Backbone interact. energy: -0.002 local terms energy: -159.366349 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -605.204842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.204842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.409726 (E_RNA) where: Base-Base interactions energy: -439.124 where: short stacking energy: -167.124 Base-Backbone interact. energy: -0.239 local terms energy: -166.046164 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -49.326 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: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -588.923318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.923318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.007337 (E_RNA) where: Base-Base interactions energy: -425.473 where: short stacking energy: -162.650 Base-Backbone interact. energy: -0.001 local terms energy: -163.533877 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -579.397113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.397113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.294269 (E_RNA) where: Base-Base interactions energy: -437.224 where: short stacking energy: -168.539 Base-Backbone interact. energy: -0.003 local terms energy: -143.067893 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -589.291506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.291506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.733382 (E_RNA) where: Base-Base interactions energy: -430.312 where: short stacking energy: -172.002 Base-Backbone interact. energy: -0.002 local terms energy: -159.419556 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -51.304 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: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -565.052835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.052835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.049522 (E_RNA) where: Base-Base interactions energy: -426.190 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.092 local terms energy: -139.767383 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -48.987 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: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -524.500249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.500249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.095697 (E_RNA) where: Base-Base interactions energy: -397.758 where: short stacking energy: -145.304 Base-Backbone interact. energy: 2.731 local terms energy: -130.068464 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -38.696 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: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -502.283276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.283276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.784963 (E_RNA) where: Base-Base interactions energy: -375.080 where: short stacking energy: -139.511 Base-Backbone interact. energy: -0.064 local terms energy: -130.984301 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.343 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -465.157109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.157109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.338561 (E_RNA) where: Base-Base interactions energy: -346.634 where: short stacking energy: -117.398 Base-Backbone interact. energy: -0.489 local terms energy: -120.052440 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -613.006161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.006161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.316661 (E_RNA) where: Base-Base interactions energy: -437.554 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.123 local terms energy: -175.669466 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -617.079719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.079719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.347533 (E_RNA) where: Base-Base interactions energy: -448.311 where: short stacking energy: -176.654 Base-Backbone interact. energy: -0.156 local terms energy: -168.880721 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -51.287 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: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -601.478321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.478321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.862161 (E_RNA) where: Base-Base interactions energy: -443.353 where: short stacking energy: -172.877 Base-Backbone interact. energy: -0.000 local terms energy: -158.508767 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -49.002 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: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -594.411243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.411243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.068872 (E_RNA) where: Base-Base interactions energy: -431.390 where: short stacking energy: -165.688 Base-Backbone interact. energy: -0.579 local terms energy: -163.099404 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -50.269 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: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -595.699998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.699998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.812711 (E_RNA) where: Base-Base interactions energy: -445.212 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.240 local terms energy: -150.360601 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -51.562 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: 416 Temperature: 1.150000 Total energy: -583.868978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.868978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.369402 (E_RNA) where: Base-Base interactions energy: -421.897 where: short stacking energy: -163.759 Base-Backbone interact. energy: -0.002 local terms energy: -162.470222 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -49.260 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: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -561.322454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.322454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.641177 (E_RNA) where: Base-Base interactions energy: -429.689 where: short stacking energy: -160.579 Base-Backbone interact. energy: -0.577 local terms energy: -131.375669 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -45.454 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: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -527.007782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.007782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.849731 (E_RNA) where: Base-Base interactions energy: -395.572 where: short stacking energy: -151.510 Base-Backbone interact. energy: 2.108 local terms energy: -134.385970 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -41.106 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: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -502.359584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.359584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.457290 (E_RNA) where: Base-Base interactions energy: -371.307 where: short stacking energy: -138.580 Base-Backbone interact. energy: 0.002 local terms energy: -132.153193 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 1.098 (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: 416 Temperature: 1.350000 Total energy: -471.186931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.186931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.653877 (E_RNA) where: Base-Base interactions energy: -364.737 where: short stacking energy: -125.500 Base-Backbone interact. energy: 0.736 local terms energy: -107.653418 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -34.258 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: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -611.500313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.500313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.797925 (E_RNA) where: Base-Base interactions energy: -438.961 where: short stacking energy: -169.641 Base-Backbone interact. energy: -0.239 local terms energy: -172.597890 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -33.138 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -609.984480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.984480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.191661 (E_RNA) where: Base-Base interactions energy: -442.378 where: short stacking energy: -168.483 Base-Backbone interact. energy: -0.003 local terms energy: -167.811032 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -608.051613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.051613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.321547 (E_RNA) where: Base-Base interactions energy: -445.279 where: short stacking energy: -172.948 Base-Backbone interact. energy: -0.001 local terms energy: -163.041432 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -49.507 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: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -597.741409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.741409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.444561 (E_RNA) where: Base-Base interactions energy: -440.427 where: short stacking energy: -171.432 Base-Backbone interact. energy: -0.000 local terms energy: -158.016898 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -584.555376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.555376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.949048 (E_RNA) where: Base-Base interactions energy: -440.304 where: short stacking energy: -163.884 Base-Backbone interact. energy: -0.001 local terms energy: -144.643992 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -561.209298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.209298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.433142 (E_RNA) where: Base-Base interactions energy: -418.047 where: short stacking energy: -160.236 Base-Backbone interact. energy: -0.001 local terms energy: -143.384789 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -579.665876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.665876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.787994 (E_RNA) where: Base-Base interactions energy: -437.672 where: short stacking energy: -166.729 Base-Backbone interact. energy: -0.042 local terms energy: -142.074606 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -525.586309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.586309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.283592 (E_RNA) where: Base-Base interactions energy: -396.421 where: short stacking energy: -152.117 Base-Backbone interact. energy: -1.225 local terms energy: -128.637585 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -41.850 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: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -509.156818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.156818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.043631 (E_RNA) where: Base-Base interactions energy: -373.883 where: short stacking energy: -139.434 Base-Backbone interact. energy: -0.180 local terms energy: -138.472421 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.491 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -483.959817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.959817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.958348 (E_RNA) where: Base-Base interactions energy: -373.665 where: short stacking energy: -136.767 Base-Backbone interact. energy: -0.846 local terms energy: -111.447496 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -36.194 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: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -611.413739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.413739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.009752 (E_RNA) where: Base-Base interactions energy: -449.378 where: short stacking energy: -175.925 Base-Backbone interact. energy: -0.001 local terms energy: -162.631126 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -603.385779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.385779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.574221 (E_RNA) where: Base-Base interactions energy: -442.796 where: short stacking energy: -167.461 Base-Backbone interact. energy: -0.005 local terms energy: -160.773577 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -610.747789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.747789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.952618 (E_RNA) where: Base-Base interactions energy: -453.432 where: short stacking energy: -171.931 Base-Backbone interact. energy: -0.006 local terms energy: -157.514653 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -49.715 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: 418 Temperature: 1.050000 Total energy: -594.646878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.646878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.009167 (E_RNA) where: Base-Base interactions energy: -442.895 where: short stacking energy: -170.827 Base-Backbone interact. energy: -0.124 local terms energy: -152.300099 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -582.743934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.743934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.969597 (E_RNA) where: Base-Base interactions energy: -433.788 where: short stacking energy: -166.643 Base-Backbone interact. energy: -0.002 local terms energy: -149.179532 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -577.945436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.945436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.501151 (E_RNA) where: Base-Base interactions energy: -430.300 where: short stacking energy: -166.704 Base-Backbone interact. energy: -0.007 local terms energy: -148.194298 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -564.123780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.123780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.598901 (E_RNA) where: Base-Base interactions energy: -415.553 where: short stacking energy: -160.532 Base-Backbone interact. energy: -0.000 local terms energy: -149.045586 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -49.941 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: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -524.023009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.023009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.436434 (E_RNA) where: Base-Base interactions energy: -386.339 where: short stacking energy: -139.134 Base-Backbone interact. energy: -0.164 local terms energy: -137.932776 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -39.205 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: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -488.790129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.790129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.584200 (E_RNA) where: Base-Base interactions energy: -379.539 where: short stacking energy: -141.020 Base-Backbone interact. energy: 0.323 local terms energy: -110.368610 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -498.806641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.806641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.108711 (E_RNA) where: Base-Base interactions energy: -389.173 where: short stacking energy: -141.397 Base-Backbone interact. energy: -0.145 local terms energy: -112.211808 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -616.611883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.611883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.692889 (E_RNA) where: Base-Base interactions energy: -447.173 where: short stacking energy: -174.519 Base-Backbone interact. energy: -0.132 local terms energy: -169.387764 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -598.080972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.080972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.363864 (E_RNA) where: Base-Base interactions energy: -425.012 where: short stacking energy: -161.750 Base-Backbone interact. energy: -0.413 local terms energy: -172.939434 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -49.872 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: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -596.353536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.353536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.656630 (E_RNA) where: Base-Base interactions energy: -440.429 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.129 local terms energy: -156.098796 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -49.291 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: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -590.442364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.442364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.765024 (E_RNA) where: Base-Base interactions energy: -433.157 where: short stacking energy: -160.982 Base-Backbone interact. energy: -0.281 local terms energy: -157.327068 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -581.251040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.251040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.488731 (E_RNA) where: Base-Base interactions energy: -424.480 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.000 local terms energy: -157.007860 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -50.449 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: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -584.967909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.967909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.083319 (E_RNA) where: Base-Base interactions energy: -434.778 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.002 local terms energy: -150.302965 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -564.204112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.204112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.745436 (E_RNA) where: Base-Base interactions energy: -426.939 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.002 local terms energy: -137.803704 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -45.994 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: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -515.493648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.493648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.612957 (E_RNA) where: Base-Base interactions energy: -389.983 where: short stacking energy: -153.179 Base-Backbone interact. energy: -0.513 local terms energy: -127.116372 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -508.994857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.994857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.403923 (E_RNA) where: Base-Base interactions energy: -388.471 where: short stacking energy: -142.355 Base-Backbone interact. energy: 2.856 local terms energy: -126.539377 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.750 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -496.955109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.955109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.962509 (E_RNA) where: Base-Base interactions energy: -382.543 where: short stacking energy: -142.205 Base-Backbone interact. energy: 0.975 local terms energy: -116.394465 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -610.478569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.478569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.777919 (E_RNA) where: Base-Base interactions energy: -442.932 where: short stacking energy: -171.618 Base-Backbone interact. energy: -0.002 local terms energy: -167.844456 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -49.313 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: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -606.260173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.260173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.308669 (E_RNA) where: Base-Base interactions energy: -439.135 where: short stacking energy: -169.393 Base-Backbone interact. energy: -0.283 local terms energy: -166.890826 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -609.946739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.946739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.285347 (E_RNA) where: Base-Base interactions energy: -450.013 where: short stacking energy: -174.178 Base-Backbone interact. energy: -0.000 local terms energy: -160.272601 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -588.988870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.988870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.337889 (E_RNA) where: Base-Base interactions energy: -440.368 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.309 local terms energy: -148.661098 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -594.214213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.214213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.396982 (E_RNA) where: Base-Base interactions energy: -437.755 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.239 local terms energy: -156.403005 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -575.974844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.974844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.238394 (E_RNA) where: Base-Base interactions energy: -421.487 where: short stacking energy: -156.794 Base-Backbone interact. energy: -0.001 local terms energy: -154.750511 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -49.067 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: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -576.094037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.094037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.272463 (E_RNA) where: Base-Base interactions energy: -435.639 where: short stacking energy: -166.846 Base-Backbone interact. energy: -0.020 local terms energy: -140.612888 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -45.655 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -509.983042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.983042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.885030 (E_RNA) where: Base-Base interactions energy: -387.297 where: short stacking energy: -144.752 Base-Backbone interact. energy: 3.131 local terms energy: -127.719583 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 1.902 (S_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: 420 Temperature: 1.300000 Total energy: -501.309966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.309966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.127072 (E_RNA) where: Base-Base interactions energy: -375.841 where: short stacking energy: -145.262 Base-Backbone interact. energy: -1.442 local terms energy: -127.844400 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 3.817 (S_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: 420 Temperature: 1.350000 Total energy: -499.455731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.455731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.859149 (E_RNA) where: Base-Base interactions energy: -368.965 where: short stacking energy: -135.646 Base-Backbone interact. energy: 1.876 local terms energy: -138.770576 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -38.256 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: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -612.942162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.942162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.099410 (E_RNA) where: Base-Base interactions energy: -452.772 where: short stacking energy: -171.839 Base-Backbone interact. energy: -0.001 local terms energy: -160.326203 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -607.877429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.877429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.994375 (E_RNA) where: Base-Base interactions energy: -439.041 where: short stacking energy: -168.589 Base-Backbone interact. energy: -0.001 local terms energy: -169.173594 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -606.494100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.494100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.780630 (E_RNA) where: Base-Base interactions energy: -442.306 where: short stacking energy: -167.100 Base-Backbone interact. energy: -0.000 local terms energy: -164.474541 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -49.418 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: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -596.615871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.615871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.215350 (E_RNA) where: Base-Base interactions energy: -446.530 where: short stacking energy: -172.318 Base-Backbone interact. energy: -0.001 local terms energy: -150.685042 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -48.182 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: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -573.831769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.831769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.505151 (E_RNA) where: Base-Base interactions energy: -420.084 where: short stacking energy: -165.091 Base-Backbone interact. energy: -0.008 local terms energy: -154.413424 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -44.903 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -576.838480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.838480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.016157 (E_RNA) where: Base-Base interactions energy: -440.598 where: short stacking energy: -169.631 Base-Backbone interact. energy: -0.010 local terms energy: -136.408847 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -47.267 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: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -577.924209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.924209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.559924 (E_RNA) where: Base-Base interactions energy: -425.141 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.002 local terms energy: -153.417578 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -523.537607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.537607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.065818 (E_RNA) where: Base-Base interactions energy: -389.426 where: short stacking energy: -142.388 Base-Backbone interact. energy: -0.976 local terms energy: -133.664338 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -43.023 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -503.810295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.810295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.856434 (E_RNA) where: Base-Base interactions energy: -371.776 where: short stacking energy: -143.854 Base-Backbone interact. energy: -0.620 local terms energy: -137.460558 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -37.073 Dist. restrs. and SS energy: 6.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -501.385741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.385741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.210191 (E_RNA) where: Base-Base interactions energy: -377.987 where: short stacking energy: -137.733 Base-Backbone interact. energy: 3.010 local terms energy: -127.232623 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -42.252 Dist. restrs. and SS energy: 0.824 (S_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: 422 Temperature: 0.900000 Total energy: -609.869620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.869620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.172672 (E_RNA) where: Base-Base interactions energy: -457.575 where: short stacking energy: -177.661 Base-Backbone interact. energy: -0.042 local terms energy: -152.555141 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -613.361382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.361382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.687504 (E_RNA) where: Base-Base interactions energy: -455.253 where: short stacking energy: -178.628 Base-Backbone interact. energy: -0.042 local terms energy: -158.425031 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -601.649128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.649128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.149831 (E_RNA) where: Base-Base interactions energy: -443.985 where: short stacking energy: -170.970 Base-Backbone interact. energy: -0.001 local terms energy: -158.163804 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -602.179135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.179135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.574164 (E_RNA) where: Base-Base interactions energy: -438.524 where: short stacking energy: -160.753 Base-Backbone interact. energy: -0.001 local terms energy: -164.048879 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -51.641 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: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -590.095154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.095154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.282729 (E_RNA) where: Base-Base interactions energy: -433.905 where: short stacking energy: -170.223 Base-Backbone interact. energy: -0.001 local terms energy: -156.376214 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -48.545 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: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -578.888142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.888142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.481466 (E_RNA) where: Base-Base interactions energy: -426.383 where: short stacking energy: -160.524 Base-Backbone interact. energy: -0.079 local terms energy: -153.020105 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -48.514 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: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -572.917139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.917139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.314030 (E_RNA) where: Base-Base interactions energy: -428.785 where: short stacking energy: -162.650 Base-Backbone interact. energy: -0.288 local terms energy: -144.241591 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -48.638 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: 422 Temperature: 1.250000 Total energy: -526.468553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.468553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.693858 (E_RNA) where: Base-Base interactions energy: -394.829 where: short stacking energy: -147.876 Base-Backbone interact. energy: 0.382 local terms energy: -133.246984 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -516.610303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.610303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.280339 (E_RNA) where: Base-Base interactions energy: -384.797 where: short stacking energy: -138.550 Base-Backbone interact. energy: -0.244 local terms energy: -132.239814 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -507.259920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.259920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.971065 (E_RNA) where: Base-Base interactions energy: -393.705 where: short stacking energy: -148.558 Base-Backbone interact. energy: 0.078 local terms energy: -114.404307 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -35.432 Dist. restrs. and SS energy: 0.711 (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: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -612.527150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.527150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.738705 (E_RNA) where: Base-Base interactions energy: -451.746 where: short stacking energy: -173.205 Base-Backbone interact. energy: -0.282 local terms energy: -160.710218 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -612.417741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.417741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.657398 (E_RNA) where: Base-Base interactions energy: -453.373 where: short stacking energy: -178.203 Base-Backbone interact. energy: -0.001 local terms energy: -159.283193 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -605.446131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.446131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.595410 (E_RNA) where: Base-Base interactions energy: -445.079 where: short stacking energy: -171.538 Base-Backbone interact. energy: -0.211 local terms energy: -160.304893 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -49.765 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: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -590.437928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.437928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.177998 (E_RNA) where: Base-Base interactions energy: -441.639 where: short stacking energy: -166.786 Base-Backbone interact. energy: -0.011 local terms energy: -149.528297 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -48.691 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: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -586.280621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.280621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.766939 (E_RNA) where: Base-Base interactions energy: -428.486 where: short stacking energy: -167.045 Base-Backbone interact. energy: -0.242 local terms energy: -158.039222 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -47.859 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: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -573.253592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.253592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.454232 (E_RNA) where: Base-Base interactions energy: -435.494 where: short stacking energy: -172.079 Base-Backbone interact. energy: -0.008 local terms energy: -138.115904 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -580.150809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.150809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.482390 (E_RNA) where: Base-Base interactions energy: -428.654 where: short stacking energy: -160.755 Base-Backbone interact. energy: -0.001 local terms energy: -151.828141 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -496.800759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.800759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.476806 (E_RNA) where: Base-Base interactions energy: -370.923 where: short stacking energy: -134.390 Base-Backbone interact. energy: 1.067 local terms energy: -129.045461 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -513.316614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.316614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.907921 (E_RNA) where: Base-Base interactions energy: -381.855 where: short stacking energy: -147.441 Base-Backbone interact. energy: 2.095 local terms energy: -134.147134 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -40.053 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: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -504.033087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.033087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.559650 (E_RNA) where: Base-Base interactions energy: -379.813 where: short stacking energy: -145.394 Base-Backbone interact. energy: -0.805 local terms energy: -127.415489 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -603.886664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.886664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.153450 (E_RNA) where: Base-Base interactions energy: -448.078 where: short stacking energy: -168.713 Base-Backbone interact. energy: -0.123 local terms energy: -155.953074 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -48.055 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: 424 Temperature: 0.950000 Total energy: -608.059671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.059671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.288936 (E_RNA) where: Base-Base interactions energy: -447.112 where: short stacking energy: -171.389 Base-Backbone interact. energy: -0.041 local terms energy: -161.135489 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -49.603 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: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -591.588469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.588469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.679560 (E_RNA) where: Base-Base interactions energy: -430.350 where: short stacking energy: -163.183 Base-Backbone interact. energy: -0.002 local terms energy: -161.327936 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -595.531283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.531283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.330846 (E_RNA) where: Base-Base interactions energy: -442.077 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.367 local terms energy: -153.887054 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -586.285988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.285988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.559415 (E_RNA) where: Base-Base interactions energy: -440.509 where: short stacking energy: -169.301 Base-Backbone interact. energy: -0.003 local terms energy: -146.046968 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -49.263 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: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -594.766149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.766149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.948114 (E_RNA) where: Base-Base interactions energy: -441.949 where: short stacking energy: -168.223 Base-Backbone interact. energy: -0.588 local terms energy: -152.410952 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -48.652 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: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -575.352978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.352978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.702146 (E_RNA) where: Base-Base interactions energy: -423.113 where: short stacking energy: -158.157 Base-Backbone interact. energy: -0.252 local terms energy: -152.337300 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -48.918 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: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -508.129433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.129433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.045234 (E_RNA) where: Base-Base interactions energy: -383.017 where: short stacking energy: -141.828 Base-Backbone interact. energy: -0.957 local terms energy: -125.536990 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -501.693575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.693575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.999831 (E_RNA) where: Base-Base interactions energy: -377.121 where: short stacking energy: -138.200 Base-Backbone interact. energy: -0.328 local terms energy: -125.550635 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -507.122312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.122312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.342546 (E_RNA) where: Base-Base interactions energy: -379.298 where: short stacking energy: -150.448 Base-Backbone interact. energy: -0.405 local terms energy: -128.639705 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -614.370295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.370295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.501000 (E_RNA) where: Base-Base interactions energy: -450.686 where: short stacking energy: -173.750 Base-Backbone interact. energy: -0.001 local terms energy: -163.813871 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -51.371 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: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -609.458765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.458765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.663494 (E_RNA) where: Base-Base interactions energy: -444.894 where: short stacking energy: -171.692 Base-Backbone interact. energy: -0.281 local terms energy: -164.819062 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -601.264268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.264268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.537080 (E_RNA) where: Base-Base interactions energy: -447.933 where: short stacking energy: -172.196 Base-Backbone interact. energy: -0.001 local terms energy: -153.603012 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -602.483760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.483760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.835674 (E_RNA) where: Base-Base interactions energy: -441.794 where: short stacking energy: -170.700 Base-Backbone interact. energy: -0.000 local terms energy: -161.079146 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -595.512443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.512443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.825171 (E_RNA) where: Base-Base interactions energy: -438.317 where: short stacking energy: -173.011 Base-Backbone interact. energy: -0.160 local terms energy: -157.347408 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -48.081 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: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -586.819507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.819507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.538503 (E_RNA) where: Base-Base interactions energy: -436.108 where: short stacking energy: -171.660 Base-Backbone interact. energy: -0.582 local terms energy: -150.848068 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -576.473386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.473386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.616370 (E_RNA) where: Base-Base interactions energy: -421.941 where: short stacking energy: -163.592 Base-Backbone interact. energy: -0.590 local terms energy: -155.085572 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -512.942251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.942251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.680584 (E_RNA) where: Base-Base interactions energy: -384.863 where: short stacking energy: -140.812 Base-Backbone interact. energy: -1.793 local terms energy: -128.024642 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -509.395760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.395760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.036730 (E_RNA) where: Base-Base interactions energy: -385.457 where: short stacking energy: -142.853 Base-Backbone interact. energy: 1.925 local terms energy: -126.503890 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -39.681 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: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -492.341104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.341104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.655486 (E_RNA) where: Base-Base interactions energy: -365.132 where: short stacking energy: -128.223 Base-Backbone interact. energy: 0.860 local terms energy: -130.416188 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -607.310885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.310885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.550454 (E_RNA) where: Base-Base interactions energy: -448.460 where: short stacking energy: -173.315 Base-Backbone interact. energy: -0.006 local terms energy: -159.084716 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -49.396 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: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -603.818221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.818221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.948954 (E_RNA) where: Base-Base interactions energy: -448.205 where: short stacking energy: -172.145 Base-Backbone interact. energy: -0.021 local terms energy: -155.722559 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -603.887723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.887723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.030061 (E_RNA) where: Base-Base interactions energy: -443.980 where: short stacking energy: -169.167 Base-Backbone interact. energy: -0.293 local terms energy: -159.757393 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -589.382025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.382025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.622176 (E_RNA) where: Base-Base interactions energy: -437.560 where: short stacking energy: -171.141 Base-Backbone interact. energy: -0.042 local terms energy: -152.019848 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -595.272276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.272276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.666360 (E_RNA) where: Base-Base interactions energy: -440.534 where: short stacking energy: -171.316 Base-Backbone interact. energy: -0.001 local terms energy: -155.131645 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -583.478598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.478598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.161011 (E_RNA) where: Base-Base interactions energy: -442.381 where: short stacking energy: -174.418 Base-Backbone interact. energy: -0.002 local terms energy: -141.778099 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -581.327328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.327328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.018287 (E_RNA) where: Base-Base interactions energy: -420.329 where: short stacking energy: -164.418 Base-Backbone interact. energy: -0.156 local terms energy: -161.533034 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -529.251305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.251305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.858436 (E_RNA) where: Base-Base interactions energy: -388.438 where: short stacking energy: -139.624 Base-Backbone interact. energy: 0.638 local terms energy: -142.058659 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -516.135511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.135511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.147724 (E_RNA) where: Base-Base interactions energy: -382.776 where: short stacking energy: -141.732 Base-Backbone interact. energy: -0.643 local terms energy: -134.729145 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -41.584 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -483.037317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.037317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.934988 (E_RNA) where: Base-Base interactions energy: -354.471 where: short stacking energy: -129.293 Base-Backbone interact. energy: 1.274 local terms energy: -130.737584 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -36.698 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: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -605.289236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.289236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.545699 (E_RNA) where: Base-Base interactions energy: -445.927 where: short stacking energy: -173.370 Base-Backbone interact. energy: -0.042 local terms energy: -159.576613 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -50.937 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: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -598.661717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.661717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.194281 (E_RNA) where: Base-Base interactions energy: -436.927 where: short stacking energy: -174.089 Base-Backbone interact. energy: -0.122 local terms energy: -162.144757 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -612.851964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.851964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.894914 (E_RNA) where: Base-Base interactions energy: -447.798 where: short stacking energy: -171.273 Base-Backbone interact. energy: -0.415 local terms energy: -164.682323 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -50.083 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: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -599.734143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.734143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.982666 (E_RNA) where: Base-Base interactions energy: -434.935 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.864 local terms energy: -164.183876 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -23.859 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: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -593.886013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.886013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.459756 (E_RNA) where: Base-Base interactions energy: -436.752 where: short stacking energy: -166.284 Base-Backbone interact. energy: 0.340 local terms energy: -158.047313 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -590.535895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.535895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.346491 (E_RNA) where: Base-Base interactions energy: -438.120 where: short stacking energy: -168.886 Base-Backbone interact. energy: -0.226 local terms energy: -153.000212 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -574.130017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.130017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.302781 (E_RNA) where: Base-Base interactions energy: -425.040 where: short stacking energy: -168.785 Base-Backbone interact. energy: -0.239 local terms energy: -149.023661 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -48.281 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: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -510.408751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.408751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.602026 (E_RNA) where: Base-Base interactions energy: -387.514 where: short stacking energy: -144.337 Base-Backbone interact. energy: -0.034 local terms energy: -126.440706 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -518.122524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.122524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.461919 (E_RNA) where: Base-Base interactions energy: -400.510 where: short stacking energy: -148.656 Base-Backbone interact. energy: -0.193 local terms energy: -117.759101 where: bonds (distance) C4'-P energy: -10.552 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -503.351674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.351674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.859810 (E_RNA) where: Base-Base interactions energy: -373.062 where: short stacking energy: -137.714 Base-Backbone interact. energy: 2.126 local terms energy: -132.923917 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -35.290 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -610.199130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.199130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.604096 (E_RNA) where: Base-Base interactions energy: -453.344 where: short stacking energy: -176.087 Base-Backbone interact. energy: -0.240 local terms energy: -157.020951 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -50.319 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: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -606.409609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.409609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.503775 (E_RNA) where: Base-Base interactions energy: -447.959 where: short stacking energy: -174.079 Base-Backbone interact. energy: -0.001 local terms energy: -158.543678 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -601.163583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.163583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.377825 (E_RNA) where: Base-Base interactions energy: -448.994 where: short stacking energy: -174.607 Base-Backbone interact. energy: -0.001 local terms energy: -152.383393 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -46.123 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: 428 Temperature: 1.050000 Total energy: -593.526462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.526462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.692180 (E_RNA) where: Base-Base interactions energy: -438.534 where: short stacking energy: -171.274 Base-Backbone interact. energy: -0.360 local terms energy: -154.797847 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -47.124 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: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -583.415676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.415676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.736587 (E_RNA) where: Base-Base interactions energy: -433.185 where: short stacking energy: -166.653 Base-Backbone interact. energy: -0.000 local terms energy: -150.551035 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -51.605 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -577.948231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.948231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.391901 (E_RNA) where: Base-Base interactions energy: -433.101 where: short stacking energy: -171.055 Base-Backbone interact. energy: -0.159 local terms energy: -145.770666 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -570.921890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.921890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.767026 (E_RNA) where: Base-Base interactions energy: -422.242 where: short stacking energy: -163.026 Base-Backbone interact. energy: -0.577 local terms energy: -148.947959 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -515.880084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.880084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.754041 (E_RNA) where: Base-Base interactions energy: -388.475 where: short stacking energy: -147.839 Base-Backbone interact. energy: 0.483 local terms energy: -129.761388 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: 1.874 (S_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: 428 Temperature: 1.300000 Total energy: -502.079489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.079489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.959944 (E_RNA) where: Base-Base interactions energy: -378.365 where: short stacking energy: -141.613 Base-Backbone interact. energy: -0.013 local terms energy: -124.581258 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -12.309 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -38.172 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: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -476.375499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.375499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.638166 (E_RNA) where: Base-Base interactions energy: -362.238 where: short stacking energy: -137.169 Base-Backbone interact. energy: 1.038 local terms energy: -117.438904 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 2.263 (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: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -608.497729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.497729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.585020 (E_RNA) where: Base-Base interactions energy: -450.003 where: short stacking energy: -176.356 Base-Backbone interact. energy: -0.204 local terms energy: -158.377242 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -51.204 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: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -605.359744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.359744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.367140 (E_RNA) where: Base-Base interactions energy: -451.398 where: short stacking energy: -168.871 Base-Backbone interact. energy: -0.005 local terms energy: -153.964662 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -593.232611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.232611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.757727 (E_RNA) where: Base-Base interactions energy: -437.155 where: short stacking energy: -170.540 Base-Backbone interact. energy: -0.596 local terms energy: -156.006910 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -592.100662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.100662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.372270 (E_RNA) where: Base-Base interactions energy: -440.568 where: short stacking energy: -170.265 Base-Backbone interact. energy: -0.001 local terms energy: -151.803199 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -49.625 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: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -586.586271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.586271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.106202 (E_RNA) where: Base-Base interactions energy: -429.842 where: short stacking energy: -170.822 Base-Backbone interact. energy: -0.000 local terms energy: -157.263944 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -50.778 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: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -575.767992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.767992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.796597 (E_RNA) where: Base-Base interactions energy: -434.987 where: short stacking energy: -171.696 Base-Backbone interact. energy: -0.002 local terms energy: -142.435294 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -587.552516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.552516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.809116 (E_RNA) where: Base-Base interactions energy: -425.050 where: short stacking energy: -168.002 Base-Backbone interact. energy: -0.002 local terms energy: -162.757259 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -513.157212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.157212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.083666 (E_RNA) where: Base-Base interactions energy: -372.966 where: short stacking energy: -140.827 Base-Backbone interact. energy: 0.418 local terms energy: -142.535485 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -41.316 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -490.538852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.538852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.034418 (E_RNA) where: Base-Base interactions energy: -370.868 where: short stacking energy: -135.378 Base-Backbone interact. energy: -1.634 local terms energy: -120.696452 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -473.656881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.656881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.384287 (E_RNA) where: Base-Base interactions energy: -339.971 where: short stacking energy: -132.003 Base-Backbone interact. energy: 1.572 local terms energy: -138.984562 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 3.727 (S_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: 430 Temperature: 0.900000 Total energy: -610.090794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.090794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.379876 (E_RNA) where: Base-Base interactions energy: -449.849 where: short stacking energy: -172.499 Base-Backbone interact. energy: -0.003 local terms energy: -160.527974 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -49.873 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: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -601.459777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.459777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.633493 (E_RNA) where: Base-Base interactions energy: -441.481 where: short stacking energy: -170.811 Base-Backbone interact. energy: -0.000 local terms energy: -160.151960 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -600.918490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.918490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.335981 (E_RNA) where: Base-Base interactions energy: -446.415 where: short stacking energy: -173.855 Base-Backbone interact. energy: -0.439 local terms energy: -154.481679 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -592.292856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.292856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.595169 (E_RNA) where: Base-Base interactions energy: -439.434 where: short stacking energy: -171.308 Base-Backbone interact. energy: -0.365 local terms energy: -152.796355 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -47.853 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: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -588.254237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.254237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.611447 (E_RNA) where: Base-Base interactions energy: -438.142 where: short stacking energy: -164.532 Base-Backbone interact. energy: -0.001 local terms energy: -150.468209 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -573.660177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.660177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.182102 (E_RNA) where: Base-Base interactions energy: -428.345 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.004 local terms energy: -146.054961 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -581.084644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.084644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.305921 (E_RNA) where: Base-Base interactions energy: -434.989 where: short stacking energy: -167.250 Base-Backbone interact. energy: -0.007 local terms energy: -146.309741 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -523.041247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.041247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.833700 (E_RNA) where: Base-Base interactions energy: -387.404 where: short stacking energy: -145.812 Base-Backbone interact. energy: -0.354 local terms energy: -136.075640 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -38.256 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: 430 Temperature: 1.300000 Total energy: -495.480451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.480451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.237425 (E_RNA) where: Base-Base interactions energy: -369.626 where: short stacking energy: -130.493 Base-Backbone interact. energy: 2.316 local terms energy: -128.927191 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -37.469 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: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -498.318371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.318371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.057428 (E_RNA) where: Base-Base interactions energy: -387.276 where: short stacking energy: -146.558 Base-Backbone interact. energy: -1.188 local terms energy: -116.677271 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.084 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -613.467102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.467102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.785584 (E_RNA) where: Base-Base interactions energy: -450.155 where: short stacking energy: -175.711 Base-Backbone interact. energy: -0.011 local terms energy: -163.620244 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -614.033216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.033216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.363720 (E_RNA) where: Base-Base interactions energy: -444.952 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.211 local terms energy: -169.200521 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -49.494 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: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -588.023447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.023447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.353407 (E_RNA) where: Base-Base interactions energy: -447.529 where: short stacking energy: -171.545 Base-Backbone interact. energy: -0.001 local terms energy: -140.824070 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -46.337 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: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -590.899039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.899039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.329899 (E_RNA) where: Base-Base interactions energy: -435.941 where: short stacking energy: -169.613 Base-Backbone interact. energy: -0.020 local terms energy: -156.686006 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -587.524123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.524123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.135553 (E_RNA) where: Base-Base interactions energy: -433.772 where: short stacking energy: -168.670 Base-Backbone interact. energy: -0.239 local terms energy: -154.124649 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -580.617492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.617492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.837792 (E_RNA) where: Base-Base interactions energy: -440.839 where: short stacking energy: -169.355 Base-Backbone interact. energy: -0.001 local terms energy: -139.998107 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -563.415116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.415116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.734320 (E_RNA) where: Base-Base interactions energy: -412.840 where: short stacking energy: -155.347 Base-Backbone interact. energy: -0.042 local terms energy: -152.556322 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.705 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -530.603243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.603243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.369739 (E_RNA) where: Base-Base interactions energy: -392.276 where: short stacking energy: -139.935 Base-Backbone interact. energy: -1.433 local terms energy: -137.660197 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -507.620258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.620258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.099421 (E_RNA) where: Base-Base interactions energy: -384.254 where: short stacking energy: -152.295 Base-Backbone interact. energy: 0.826 local terms energy: -126.122494 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 1.479 (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: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -474.411109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.411109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.799370 (E_RNA) where: Base-Base interactions energy: -361.630 where: short stacking energy: -125.272 Base-Backbone interact. energy: -0.647 local terms energy: -116.432444 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -32.846 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.910 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -608.570826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.570826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.782237 (E_RNA) where: Base-Base interactions energy: -446.550 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.010 local terms energy: -162.222362 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -612.154887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.154887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.394471 (E_RNA) where: Base-Base interactions energy: -449.596 where: short stacking energy: -175.426 Base-Backbone interact. energy: -0.001 local terms energy: -162.797634 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -52.600 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -597.831180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.831180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.970323 (E_RNA) where: Base-Base interactions energy: -443.638 where: short stacking energy: -164.804 Base-Backbone interact. energy: -0.439 local terms energy: -156.027852 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -602.873902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.873902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.030836 (E_RNA) where: Base-Base interactions energy: -439.476 where: short stacking energy: -173.606 Base-Backbone interact. energy: -0.001 local terms energy: -163.554203 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -584.975473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.975473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.999792 (E_RNA) where: Base-Base interactions energy: -431.764 where: short stacking energy: -168.026 Base-Backbone interact. energy: -0.415 local terms energy: -152.821075 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -571.333732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.333732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.835761 (E_RNA) where: Base-Base interactions energy: -424.623 where: short stacking energy: -159.609 Base-Backbone interact. energy: -0.013 local terms energy: -147.200594 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -46.318 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: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -581.006813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.006813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.307392 (E_RNA) where: Base-Base interactions energy: -434.343 where: short stacking energy: -165.267 Base-Backbone interact. energy: -0.001 local terms energy: -147.120172 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -516.829348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.829348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.263913 (E_RNA) where: Base-Base interactions energy: -394.512 where: short stacking energy: -148.879 Base-Backbone interact. energy: -1.885 local terms energy: -121.866882 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 1.435 (S_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: 432 Temperature: 1.300000 Total energy: -509.844131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.844131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.852581 (E_RNA) where: Base-Base interactions energy: -386.296 where: short stacking energy: -147.404 Base-Backbone interact. energy: -0.278 local terms energy: -124.277609 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -485.367374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.367374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.873328 (E_RNA) where: Base-Base interactions energy: -362.211 where: short stacking energy: -125.365 Base-Backbone interact. energy: 0.592 local terms energy: -127.617058 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -12.280 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -603.985575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.985575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.339765 (E_RNA) where: Base-Base interactions energy: -445.276 where: short stacking energy: -171.753 Base-Backbone interact. energy: -0.001 local terms energy: -159.063358 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -607.530324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.530324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.719222 (E_RNA) where: Base-Base interactions energy: -441.075 where: short stacking energy: -166.981 Base-Backbone interact. energy: -0.001 local terms energy: -166.642808 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -50.237 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: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -599.431924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.431924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.555259 (E_RNA) where: Base-Base interactions energy: -437.923 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.280 local terms energy: -161.352965 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -52.060 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: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -600.469651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.469651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.750760 (E_RNA) where: Base-Base interactions energy: -440.684 where: short stacking energy: -168.721 Base-Backbone interact. energy: -0.289 local terms energy: -159.777075 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -48.617 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: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -579.293494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.293494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.650455 (E_RNA) where: Base-Base interactions energy: -426.411 where: short stacking energy: -166.325 Base-Backbone interact. energy: -0.000 local terms energy: -153.239449 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -574.641439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.641439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.027050 (E_RNA) where: Base-Base interactions energy: -428.025 where: short stacking energy: -162.600 Base-Backbone interact. energy: -0.001 local terms energy: -147.001094 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -49.091 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: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -580.083047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.083047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.602426 (E_RNA) where: Base-Base interactions energy: -431.030 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.004 local terms energy: -149.568171 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -47.942 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: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -509.247119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.247119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.206053 (E_RNA) where: Base-Base interactions energy: -370.303 where: short stacking energy: -140.541 Base-Backbone interact. energy: 4.862 local terms energy: -144.764827 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -502.930426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.930426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.925970 (E_RNA) where: Base-Base interactions energy: -376.598 where: short stacking energy: -142.300 Base-Backbone interact. energy: 4.079 local terms energy: -131.407162 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -492.575324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.575324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.228249 (E_RNA) where: Base-Base interactions energy: -370.499 where: short stacking energy: -142.989 Base-Backbone interact. energy: 0.920 local terms energy: -125.727757 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -605.851203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.851203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.898856 (E_RNA) where: Base-Base interactions energy: -448.732 where: short stacking energy: -167.177 Base-Backbone interact. energy: -0.003 local terms energy: -157.164244 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -604.629205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.629205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.755846 (E_RNA) where: Base-Base interactions energy: -444.475 where: short stacking energy: -170.412 Base-Backbone interact. energy: -0.002 local terms energy: -160.950300 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -593.374505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.374505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.571286 (E_RNA) where: Base-Base interactions energy: -434.097 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.380 local terms energy: -159.094320 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -50.955 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: 434 Temperature: 1.050000 Total energy: -593.748704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.748704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.019331 (E_RNA) where: Base-Base interactions energy: -444.073 where: short stacking energy: -171.399 Base-Backbone interact. energy: -0.165 local terms energy: -149.780370 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -50.652 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: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -589.417351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.417351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.580518 (E_RNA) where: Base-Base interactions energy: -433.630 where: short stacking energy: -170.670 Base-Backbone interact. energy: -0.006 local terms energy: -157.474402 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -576.371643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.371643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.882393 (E_RNA) where: Base-Base interactions energy: -428.230 where: short stacking energy: -165.746 Base-Backbone interact. energy: -0.009 local terms energy: -149.128135 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -570.238633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.238633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.921008 (E_RNA) where: Base-Base interactions energy: -420.303 where: short stacking energy: -162.259 Base-Backbone interact. energy: -0.633 local terms energy: -149.984478 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -511.315815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.315815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.269152 (E_RNA) where: Base-Base interactions energy: -387.883 where: short stacking energy: -145.814 Base-Backbone interact. energy: -0.173 local terms energy: -124.213729 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -37.801 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: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -520.333102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.333102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.007245 (E_RNA) where: Base-Base interactions energy: -393.603 where: short stacking energy: -144.807 Base-Backbone interact. energy: 1.264 local terms energy: -128.667745 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -40.144 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: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -493.039100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.039100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.181371 (E_RNA) where: Base-Base interactions energy: -374.956 where: short stacking energy: -134.183 Base-Backbone interact. energy: -0.095 local terms energy: -125.556829 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.427 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -613.672680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.672680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.467971 (E_RNA) where: Base-Base interactions energy: -446.737 where: short stacking energy: -178.327 Base-Backbone interact. energy: -0.615 local terms energy: -167.115468 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -603.148958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.148958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.448172 (E_RNA) where: Base-Base interactions energy: -447.460 where: short stacking energy: -174.016 Base-Backbone interact. energy: -0.001 local terms energy: -156.086604 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -595.296423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.296423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.547477 (E_RNA) where: Base-Base interactions energy: -438.412 where: short stacking energy: -167.550 Base-Backbone interact. energy: -0.001 local terms energy: -159.020813 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -52.240 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.886 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -595.198903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.198903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.318762 (E_RNA) where: Base-Base interactions energy: -435.076 where: short stacking energy: -163.648 Base-Backbone interact. energy: -0.000 local terms energy: -160.242048 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -587.523777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.523777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.323378 (E_RNA) where: Base-Base interactions energy: -433.065 where: short stacking energy: -170.717 Base-Backbone interact. energy: -0.004 local terms energy: -155.254294 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -565.233891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.233891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.146964 (E_RNA) where: Base-Base interactions energy: -415.158 where: short stacking energy: -159.940 Base-Backbone interact. energy: -0.005 local terms energy: -150.984024 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -579.908303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.908303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.762495 (E_RNA) where: Base-Base interactions energy: -426.689 where: short stacking energy: -166.066 Base-Backbone interact. energy: -0.165 local terms energy: -153.907967 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -529.883195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.883195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.183892 (E_RNA) where: Base-Base interactions energy: -395.888 where: short stacking energy: -144.492 Base-Backbone interact. energy: 1.339 local terms energy: -135.634791 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -509.208783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.208783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.751888 (E_RNA) where: Base-Base interactions energy: -384.465 where: short stacking energy: -138.653 Base-Backbone interact. energy: 2.736 local terms energy: -132.023717 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -503.436652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.436652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.231552 (E_RNA) where: Base-Base interactions energy: -375.189 where: short stacking energy: -130.418 Base-Backbone interact. energy: 1.613 local terms energy: -130.971137 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -610.332705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.332705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.785707 (E_RNA) where: Base-Base interactions energy: -447.891 where: short stacking energy: -179.624 Base-Backbone interact. energy: -0.002 local terms energy: -163.374472 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -610.765371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.765371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.896672 (E_RNA) where: Base-Base interactions energy: -443.787 where: short stacking energy: -169.639 Base-Backbone interact. energy: -0.243 local terms energy: -166.865989 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -601.636777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.636777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.100266 (E_RNA) where: Base-Base interactions energy: -445.571 where: short stacking energy: -172.169 Base-Backbone interact. energy: -0.001 local terms energy: -156.528192 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -588.969847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.969847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.093076 (E_RNA) where: Base-Base interactions energy: -438.090 where: short stacking energy: -165.378 Base-Backbone interact. energy: -0.007 local terms energy: -150.996060 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -583.467762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.467762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.759239 (E_RNA) where: Base-Base interactions energy: -427.608 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.056 local terms energy: -156.095031 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -585.000836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.000836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.415767 (E_RNA) where: Base-Base interactions energy: -424.069 where: short stacking energy: -166.857 Base-Backbone interact. energy: -0.002 local terms energy: -161.344993 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -50.276 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: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -575.794752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.794752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.227030 (E_RNA) where: Base-Base interactions energy: -427.028 where: short stacking energy: -163.769 Base-Backbone interact. energy: -0.340 local terms energy: -149.955293 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -498.949255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.949255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.373382 (E_RNA) where: Base-Base interactions energy: -367.566 where: short stacking energy: -136.273 Base-Backbone interact. energy: 1.121 local terms energy: -134.928341 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 2.424 (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: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -503.835411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.835411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.615629 (E_RNA) where: Base-Base interactions energy: -379.281 where: short stacking energy: -142.995 Base-Backbone interact. energy: -1.144 local terms energy: -125.191248 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -491.434934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.434934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.585570 (E_RNA) where: Base-Base interactions energy: -371.965 where: short stacking energy: -140.161 Base-Backbone interact. energy: -0.289 local terms energy: -123.331510 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 4.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -614.400779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.400779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.582764 (E_RNA) where: Base-Base interactions energy: -443.919 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.003 local terms energy: -170.833084 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -612.019429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.019429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.495898 (E_RNA) where: Base-Base interactions energy: -442.883 where: short stacking energy: -175.063 Base-Backbone interact. energy: -0.002 local terms energy: -169.646143 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -52.055 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -598.683987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.683987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.737613 (E_RNA) where: Base-Base interactions energy: -438.219 where: short stacking energy: -162.729 Base-Backbone interact. energy: -0.001 local terms energy: -160.517295 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -49.318 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: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -600.431878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.431878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.736302 (E_RNA) where: Base-Base interactions energy: -446.394 where: short stacking energy: -172.617 Base-Backbone interact. energy: -0.000 local terms energy: -154.342382 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -50.351 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: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -572.381994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.381994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.609978 (E_RNA) where: Base-Base interactions energy: -432.190 where: short stacking energy: -164.014 Base-Backbone interact. energy: -0.335 local terms energy: -140.085557 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -49.483 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: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -579.034618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.034618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.330867 (E_RNA) where: Base-Base interactions energy: -427.676 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.001 local terms energy: -151.654211 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -47.233 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: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -576.233885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.233885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.735313 (E_RNA) where: Base-Base interactions energy: -429.956 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.256 local terms energy: -146.523531 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -47.944 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: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -514.851257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.851257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.414449 (E_RNA) where: Base-Base interactions energy: -391.399 where: short stacking energy: -138.353 Base-Backbone interact. energy: -1.531 local terms energy: -122.483915 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -482.552418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.552418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.011808 (E_RNA) where: Base-Base interactions energy: -365.482 where: short stacking energy: -138.598 Base-Backbone interact. energy: -0.159 local terms energy: -120.370329 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 3.459 (S_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: 437 Temperature: 1.350000 Total energy: -496.680868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.680868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.629352 (E_RNA) where: Base-Base interactions energy: -368.436 where: short stacking energy: -138.481 Base-Backbone interact. energy: -0.169 local terms energy: -131.023776 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -607.693403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.693403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.196488 (E_RNA) where: Base-Base interactions energy: -448.471 where: short stacking energy: -173.156 Base-Backbone interact. energy: -0.001 local terms energy: -160.577661 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -614.290988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.290988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.695789 (E_RNA) where: Base-Base interactions energy: -455.233 where: short stacking energy: -178.642 Base-Backbone interact. energy: -0.001 local terms energy: -159.461487 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -602.366746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.366746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.484399 (E_RNA) where: Base-Base interactions energy: -443.321 where: short stacking energy: -169.352 Base-Backbone interact. energy: -0.001 local terms energy: -159.162003 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -590.781160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.781160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.935739 (E_RNA) where: Base-Base interactions energy: -440.332 where: short stacking energy: -168.150 Base-Backbone interact. energy: -0.041 local terms energy: -150.562739 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -577.462730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.462730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.820351 (E_RNA) where: Base-Base interactions energy: -425.410 where: short stacking energy: -160.310 Base-Backbone interact. energy: -0.002 local terms energy: -152.407685 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -579.459504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.459504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.111040 (E_RNA) where: Base-Base interactions energy: -422.691 where: short stacking energy: -158.458 Base-Backbone interact. energy: -0.213 local terms energy: -157.207183 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -49.602 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: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -571.269096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.269096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.902342 (E_RNA) where: Base-Base interactions energy: -431.510 where: short stacking energy: -164.622 Base-Backbone interact. energy: -0.005 local terms energy: -140.657892 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -533.145617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.145617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.710375 (E_RNA) where: Base-Base interactions energy: -412.687 where: short stacking energy: -157.540 Base-Backbone interact. energy: 2.222 local terms energy: -123.245185 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -42.004 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: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -473.610192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.610192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.065147 (E_RNA) where: Base-Base interactions energy: -362.452 where: short stacking energy: -140.387 Base-Backbone interact. energy: 5.137 local terms energy: -119.749890 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 3.455 (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: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -495.005571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.005571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.603018 (E_RNA) where: Base-Base interactions energy: -365.849 where: short stacking energy: -135.038 Base-Backbone interact. energy: -1.107 local terms energy: -129.647233 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -606.557283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.557283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.803324 (E_RNA) where: Base-Base interactions energy: -443.548 where: short stacking energy: -175.337 Base-Backbone interact. energy: -0.000 local terms energy: -163.667316 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -604.850690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.850690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.962423 (E_RNA) where: Base-Base interactions energy: -444.053 where: short stacking energy: -170.555 Base-Backbone interact. energy: -0.258 local terms energy: -160.651975 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -600.368827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.368827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.929958 (E_RNA) where: Base-Base interactions energy: -440.520 where: short stacking energy: -175.799 Base-Backbone interact. energy: -0.214 local terms energy: -160.195526 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -594.275344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.275344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.500691 (E_RNA) where: Base-Base interactions energy: -438.131 where: short stacking energy: -174.466 Base-Backbone interact. energy: -0.001 local terms energy: -156.368267 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -46.766 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: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -586.830695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.830695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.016458 (E_RNA) where: Base-Base interactions energy: -433.445 where: short stacking energy: -164.583 Base-Backbone interact. energy: -0.004 local terms energy: -153.566688 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -569.111271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.111271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.009240 (E_RNA) where: Base-Base interactions energy: -431.914 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.416 local terms energy: -139.404383 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -566.244089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.244089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.531367 (E_RNA) where: Base-Base interactions energy: -424.631 where: short stacking energy: -163.872 Base-Backbone interact. energy: -0.000 local terms energy: -141.900019 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -529.668178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.668178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.366951 (E_RNA) where: Base-Base interactions energy: -393.741 where: short stacking energy: -145.175 Base-Backbone interact. energy: 0.152 local terms energy: -136.777447 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -42.503 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -479.139578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.139578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.859690 (E_RNA) where: Base-Base interactions energy: -356.532 where: short stacking energy: -131.663 Base-Backbone interact. energy: -0.157 local terms energy: -128.170605 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 5.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -512.034325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.034325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.271755 (E_RNA) where: Base-Base interactions energy: -381.582 where: short stacking energy: -140.290 Base-Backbone interact. energy: -0.438 local terms energy: -131.251762 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -611.327910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.327910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.486339 (E_RNA) where: Base-Base interactions energy: -443.522 where: short stacking energy: -171.080 Base-Backbone interact. energy: -0.167 local terms energy: -167.796931 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -51.532 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: 440 Temperature: 0.950000 Total energy: -603.433113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.433113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.634537 (E_RNA) where: Base-Base interactions energy: -439.971 where: short stacking energy: -173.421 Base-Backbone interact. energy: -0.479 local terms energy: -163.184684 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -50.899 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: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -602.008329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.008329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.339383 (E_RNA) where: Base-Base interactions energy: -432.929 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.003 local terms energy: -169.407229 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -601.779315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.779315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.082380 (E_RNA) where: Base-Base interactions energy: -449.726 where: short stacking energy: -174.555 Base-Backbone interact. energy: -0.003 local terms energy: -152.352932 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -575.306686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.306686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.667943 (E_RNA) where: Base-Base interactions energy: -421.735 where: short stacking energy: -160.739 Base-Backbone interact. energy: -0.001 local terms energy: -155.482595 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -578.580249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.580249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.951689 (E_RNA) where: Base-Base interactions energy: -424.838 where: short stacking energy: -169.145 Base-Backbone interact. energy: -0.006 local terms energy: -154.106919 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -535.420158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.420158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.734510 (E_RNA) where: Base-Base interactions energy: -400.218 where: short stacking energy: -149.306 Base-Backbone interact. energy: 4.213 local terms energy: -139.729718 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -41.129 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: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -565.630053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.630053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.647464 (E_RNA) where: Base-Base interactions energy: -421.926 where: short stacking energy: -164.374 Base-Backbone interact. energy: -0.001 local terms energy: -144.720966 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -508.716389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.716389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.840554 (E_RNA) where: Base-Base interactions energy: -386.518 where: short stacking energy: -147.730 Base-Backbone interact. energy: -1.293 local terms energy: -122.029924 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -37.895 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: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -477.800233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.800233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.232136 (E_RNA) where: Base-Base interactions energy: -365.878 where: short stacking energy: -140.796 Base-Backbone interact. energy: 3.419 local terms energy: -118.773999 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -9.121 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -609.942952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.942952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.018575 (E_RNA) where: Base-Base interactions energy: -450.772 where: short stacking energy: -171.296 Base-Backbone interact. energy: -0.042 local terms energy: -159.204123 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -46.078 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -615.167289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.167289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.538487 (E_RNA) where: Base-Base interactions energy: -448.787 where: short stacking energy: -174.037 Base-Backbone interact. energy: -0.090 local terms energy: -166.661245 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -52.309 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: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -607.615381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.615381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.808226 (E_RNA) where: Base-Base interactions energy: -449.548 where: short stacking energy: -173.916 Base-Backbone interact. energy: -0.001 local terms energy: -158.259857 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -51.671 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: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -596.849253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.849253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.118912 (E_RNA) where: Base-Base interactions energy: -437.634 where: short stacking energy: -167.401 Base-Backbone interact. energy: -0.000 local terms energy: -159.483947 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -50.438 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: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -574.854293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.854293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.180934 (E_RNA) where: Base-Base interactions energy: -431.556 where: short stacking energy: -164.642 Base-Backbone interact. energy: -0.001 local terms energy: -143.794613 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -583.110419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.110419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.597369 (E_RNA) where: Base-Base interactions energy: -430.077 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.003 local terms energy: -153.517115 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -531.515737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.515737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.160144 (E_RNA) where: Base-Base interactions energy: -395.448 where: short stacking energy: -147.824 Base-Backbone interact. energy: 1.921 local terms energy: -138.632704 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -40.186 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: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -567.370951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.370951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.614233 (E_RNA) where: Base-Base interactions energy: -419.095 where: short stacking energy: -159.657 Base-Backbone interact. energy: -0.829 local terms energy: -147.690340 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -46.764 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: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -502.651927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.651927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.106890 (E_RNA) where: Base-Base interactions energy: -391.337 where: short stacking energy: -146.833 Base-Backbone interact. energy: -0.548 local terms energy: -114.221573 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -10.513 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 3.455 (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: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -482.410935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.410935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.253797 (E_RNA) where: Base-Base interactions energy: -372.414 where: short stacking energy: -134.221 Base-Backbone interact. energy: -0.026 local terms energy: -111.927962 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -11.053 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 1.843 (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: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -618.539063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.539063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.725227 (E_RNA) where: Base-Base interactions energy: -452.170 where: short stacking energy: -172.533 Base-Backbone interact. energy: -0.289 local terms energy: -166.266236 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -603.938536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.938536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.054377 (E_RNA) where: Base-Base interactions energy: -445.635 where: short stacking energy: -170.296 Base-Backbone interact. energy: -0.001 local terms energy: -158.418842 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -600.605511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.605511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.911102 (E_RNA) where: Base-Base interactions energy: -444.108 where: short stacking energy: -172.063 Base-Backbone interact. energy: -0.001 local terms energy: -156.801558 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -601.364374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.364374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.968620 (E_RNA) where: Base-Base interactions energy: -447.706 where: short stacking energy: -170.763 Base-Backbone interact. energy: -0.247 local terms energy: -154.016214 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -49.268 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: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -599.488667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.488667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.908809 (E_RNA) where: Base-Base interactions energy: -440.672 where: short stacking energy: -170.754 Base-Backbone interact. energy: -0.046 local terms energy: -159.190421 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -49.906 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: 442 Temperature: 1.150000 Total energy: -574.820053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.820053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.337677 (E_RNA) where: Base-Base interactions energy: -428.640 where: short stacking energy: -167.400 Base-Backbone interact. energy: -0.001 local terms energy: -146.884685 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -561.478510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.478510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.630784 (E_RNA) where: Base-Base interactions energy: -421.289 where: short stacking energy: -162.598 Base-Backbone interact. energy: -0.003 local terms energy: -141.337916 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -518.159304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.159304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.804146 (E_RNA) where: Base-Base interactions energy: -391.185 where: short stacking energy: -143.453 Base-Backbone interact. energy: -2.067 local terms energy: -131.360093 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 5.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -489.138952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.138952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.074017 (E_RNA) where: Base-Base interactions energy: -363.969 where: short stacking energy: -145.003 Base-Backbone interact. energy: 7.875 local terms energy: -136.980309 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 3.935 (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: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -497.936991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.936991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.421877 (E_RNA) where: Base-Base interactions energy: -372.101 where: short stacking energy: -136.454 Base-Backbone interact. energy: 0.096 local terms energy: -127.417116 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -609.905567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.905567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.972582 (E_RNA) where: Base-Base interactions energy: -446.085 where: short stacking energy: -172.167 Base-Backbone interact. energy: -0.829 local terms energy: -163.058442 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -608.282077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.282077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.884049 (E_RNA) where: Base-Base interactions energy: -444.171 where: short stacking energy: -173.104 Base-Backbone interact. energy: -0.158 local terms energy: -164.555869 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -606.701946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.701946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.863481 (E_RNA) where: Base-Base interactions energy: -447.691 where: short stacking energy: -173.990 Base-Backbone interact. energy: -0.577 local terms energy: -158.596146 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -49.569 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: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -596.642391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.642391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.774364 (E_RNA) where: Base-Base interactions energy: -431.779 where: short stacking energy: -168.240 Base-Backbone interact. energy: -0.002 local terms energy: -164.993554 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -51.021 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: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -601.469255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.469255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.974905 (E_RNA) where: Base-Base interactions energy: -440.831 where: short stacking energy: -167.563 Base-Backbone interact. energy: -0.003 local terms energy: -161.140864 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -50.707 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: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -583.776730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.776730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.914935 (E_RNA) where: Base-Base interactions energy: -433.367 where: short stacking energy: -171.276 Base-Backbone interact. energy: -0.000 local terms energy: -150.547458 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -49.800 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: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -555.045629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.045629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.683282 (E_RNA) where: Base-Base interactions energy: -419.992 where: short stacking energy: -158.108 Base-Backbone interact. energy: -0.002 local terms energy: -135.690007 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -14.416 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -516.296320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.296320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.735167 (E_RNA) where: Base-Base interactions energy: -390.857 where: short stacking energy: -144.196 Base-Backbone interact. energy: -1.086 local terms energy: -128.792341 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -508.301523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.301523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.360154 (E_RNA) where: Base-Base interactions energy: -386.272 where: short stacking energy: -143.299 Base-Backbone interact. energy: 4.441 local terms energy: -127.530004 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -37.797 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: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -501.063227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.063227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.838249 (E_RNA) where: Base-Base interactions energy: -385.887 where: short stacking energy: -135.671 Base-Backbone interact. energy: 0.838 local terms energy: -116.789237 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -624.399681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.399681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.585680 (E_RNA) where: Base-Base interactions energy: -458.612 where: short stacking energy: -173.247 Base-Backbone interact. energy: -0.002 local terms energy: -165.971894 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -598.937828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.937828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.137312 (E_RNA) where: Base-Base interactions energy: -447.830 where: short stacking energy: -168.304 Base-Backbone interact. energy: -0.002 local terms energy: -151.305453 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -48.602 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: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -614.337769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.337769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.813324 (E_RNA) where: Base-Base interactions energy: -452.844 where: short stacking energy: -174.328 Base-Backbone interact. energy: -0.000 local terms energy: -162.102640 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -590.908681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.908681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.164686 (E_RNA) where: Base-Base interactions energy: -433.021 where: short stacking energy: -171.207 Base-Backbone interact. energy: -0.005 local terms energy: -158.138750 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -48.115 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: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -579.129109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.129109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.420595 (E_RNA) where: Base-Base interactions energy: -433.557 where: short stacking energy: -163.960 Base-Backbone interact. energy: -0.607 local terms energy: -145.256335 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -584.527165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.527165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.837041 (E_RNA) where: Base-Base interactions energy: -433.736 where: short stacking energy: -168.036 Base-Backbone interact. energy: -0.042 local terms energy: -151.564726 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -579.013105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.013105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.395430 (E_RNA) where: Base-Base interactions energy: -432.746 where: short stacking energy: -168.151 Base-Backbone interact. energy: -0.001 local terms energy: -146.648502 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -46.654 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: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -523.489185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.489185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.548741 (E_RNA) where: Base-Base interactions energy: -397.837 where: short stacking energy: -146.299 Base-Backbone interact. energy: 5.796 local terms energy: -133.112490 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -515.484733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.484733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.405138 (E_RNA) where: Base-Base interactions energy: -375.328 where: short stacking energy: -133.583 Base-Backbone interact. energy: -0.264 local terms energy: -143.812918 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -500.713611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.713611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.622981 (E_RNA) where: Base-Base interactions energy: -381.507 where: short stacking energy: -134.882 Base-Backbone interact. energy: 1.187 local terms energy: -121.302729 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -36.228 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: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -615.112434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.112434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.219763 (E_RNA) where: Base-Base interactions energy: -450.124 where: short stacking energy: -172.074 Base-Backbone interact. energy: -0.000 local terms energy: -165.095939 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -601.772079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.772079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.171839 (E_RNA) where: Base-Base interactions energy: -433.645 where: short stacking energy: -166.706 Base-Backbone interact. energy: -0.486 local terms energy: -168.041117 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -48.168 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: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -599.021726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.021726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.342977 (E_RNA) where: Base-Base interactions energy: -430.069 where: short stacking energy: -170.647 Base-Backbone interact. energy: -0.240 local terms energy: -169.034502 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -593.531607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.531607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.844554 (E_RNA) where: Base-Base interactions energy: -432.957 where: short stacking energy: -166.528 Base-Backbone interact. energy: -0.001 local terms energy: -160.886912 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -50.590 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: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -576.119204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.119204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.223511 (E_RNA) where: Base-Base interactions energy: -427.466 where: short stacking energy: -158.648 Base-Backbone interact. energy: -0.001 local terms energy: -148.756753 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -47.515 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: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -586.763126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.763126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.942714 (E_RNA) where: Base-Base interactions energy: -431.978 where: short stacking energy: -162.974 Base-Backbone interact. energy: -0.001 local terms energy: -154.963689 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -50.420 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: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -580.825475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.825475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.084764 (E_RNA) where: Base-Base interactions energy: -427.191 where: short stacking energy: -162.887 Base-Backbone interact. energy: -0.413 local terms energy: -153.481082 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -49.557 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: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -509.386337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.386337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.593856 (E_RNA) where: Base-Base interactions energy: -375.504 where: short stacking energy: -130.255 Base-Backbone interact. energy: 0.563 local terms energy: -135.652259 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -517.517691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.517691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.205272 (E_RNA) where: Base-Base interactions energy: -387.566 where: short stacking energy: -145.685 Base-Backbone interact. energy: 1.340 local terms energy: -132.119332 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -488.510927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.510927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.520913 (E_RNA) where: Base-Base interactions energy: -376.017 where: short stacking energy: -139.765 Base-Backbone interact. energy: 0.197 local terms energy: -113.700638 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -35.723 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: 446 Temperature: 0.900000 Total energy: -617.961831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.961831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.993074 (E_RNA) where: Base-Base interactions energy: -450.971 where: short stacking energy: -175.197 Base-Backbone interact. energy: -0.006 local terms energy: -167.016670 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -600.915320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.915320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.275395 (E_RNA) where: Base-Base interactions energy: -447.245 where: short stacking energy: -171.299 Base-Backbone interact. energy: -0.156 local terms energy: -154.295524 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -610.436999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.436999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.616111 (E_RNA) where: Base-Base interactions energy: -448.110 where: short stacking energy: -170.972 Base-Backbone interact. energy: -0.003 local terms energy: -162.503151 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -596.338444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.338444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.827050 (E_RNA) where: Base-Base interactions energy: -443.553 where: short stacking energy: -175.131 Base-Backbone interact. energy: -0.217 local terms energy: -153.057930 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -51.584 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: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -594.914290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.914290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.330973 (E_RNA) where: Base-Base interactions energy: -438.737 where: short stacking energy: -169.187 Base-Backbone interact. energy: -0.001 local terms energy: -156.593754 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -49.804 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: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -583.422490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.422490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.730962 (E_RNA) where: Base-Base interactions energy: -436.408 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.043 local terms energy: -147.279598 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -583.421788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.421788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.610144 (E_RNA) where: Base-Base interactions energy: -433.438 where: short stacking energy: -161.195 Base-Backbone interact. energy: -0.317 local terms energy: -149.855992 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -49.402 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: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -512.428591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.428591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.496750 (E_RNA) where: Base-Base interactions energy: -388.353 where: short stacking energy: -139.822 Base-Backbone interact. energy: -0.301 local terms energy: -125.843132 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -34.217 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -487.642249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.642249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.175371 (E_RNA) where: Base-Base interactions energy: -369.963 where: short stacking energy: -137.956 Base-Backbone interact. energy: -0.077 local terms energy: -119.575440 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -494.729025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.729025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.001092 (E_RNA) where: Base-Base interactions energy: -380.285 where: short stacking energy: -137.329 Base-Backbone interact. energy: 0.981 local terms energy: -116.697166 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -622.112518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.112518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.345436 (E_RNA) where: Base-Base interactions energy: -447.710 where: short stacking energy: -171.961 Base-Backbone interact. energy: -0.041 local terms energy: -174.594988 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -605.293970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.293970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.810782 (E_RNA) where: Base-Base interactions energy: -445.167 where: short stacking energy: -174.865 Base-Backbone interact. energy: -0.000 local terms energy: -160.643623 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -48.946 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: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -593.623113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.623113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.940679 (E_RNA) where: Base-Base interactions energy: -441.712 where: short stacking energy: -165.252 Base-Backbone interact. energy: -0.000 local terms energy: -152.459777 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -593.228180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.228180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.468503 (E_RNA) where: Base-Base interactions energy: -433.353 where: short stacking energy: -171.343 Base-Backbone interact. energy: -0.013 local terms energy: -160.102726 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -582.671759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.671759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.871525 (E_RNA) where: Base-Base interactions energy: -430.442 where: short stacking energy: -160.417 Base-Backbone interact. energy: 4.087 local terms energy: -156.516025 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -590.382102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.382102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.076165 (E_RNA) where: Base-Base interactions energy: -441.121 where: short stacking energy: -169.549 Base-Backbone interact. energy: -0.010 local terms energy: -149.944964 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -574.239095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.239095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.584808 (E_RNA) where: Base-Base interactions energy: -422.320 where: short stacking energy: -168.517 Base-Backbone interact. energy: -0.631 local terms energy: -151.634333 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -47.982 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: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -503.668499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.668499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.752307 (E_RNA) where: Base-Base interactions energy: -383.201 where: short stacking energy: -142.292 Base-Backbone interact. energy: -1.195 local terms energy: -125.356695 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 6.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -500.806592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.806592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.887220 (E_RNA) where: Base-Base interactions energy: -373.569 where: short stacking energy: -138.117 Base-Backbone interact. energy: 0.012 local terms energy: -128.330414 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -35.597 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -493.438633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.438633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.791072 (E_RNA) where: Base-Base interactions energy: -364.131 where: short stacking energy: -135.893 Base-Backbone interact. energy: 0.068 local terms energy: -131.040408 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -607.495005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.495005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.799638 (E_RNA) where: Base-Base interactions energy: -450.416 where: short stacking energy: -171.226 Base-Backbone interact. energy: -0.212 local terms energy: -157.171829 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -47.762 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: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -605.569013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.569013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.604894 (E_RNA) where: Base-Base interactions energy: -449.584 where: short stacking energy: -174.378 Base-Backbone interact. energy: -0.042 local terms energy: -155.979433 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -604.591867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.591867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.850175 (E_RNA) where: Base-Base interactions energy: -444.602 where: short stacking energy: -170.241 Base-Backbone interact. energy: -0.004 local terms energy: -160.243976 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -50.893 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: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -601.348094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.348094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.543022 (E_RNA) where: Base-Base interactions energy: -442.776 where: short stacking energy: -176.650 Base-Backbone interact. energy: -0.163 local terms energy: -158.604218 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -591.390270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.390270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.903644 (E_RNA) where: Base-Base interactions energy: -434.444 where: short stacking energy: -166.707 Base-Backbone interact. energy: -0.361 local terms energy: -157.099091 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -48.605 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: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -571.805306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.805306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.128244 (E_RNA) where: Base-Base interactions energy: -428.976 where: short stacking energy: -170.952 Base-Backbone interact. energy: -0.126 local terms energy: -143.026438 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -570.714712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.714712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.787663 (E_RNA) where: Base-Base interactions energy: -420.850 where: short stacking energy: -158.082 Base-Backbone interact. energy: -0.002 local terms energy: -149.935369 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -515.109227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.109227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.046468 (E_RNA) where: Base-Base interactions energy: -391.230 where: short stacking energy: -142.758 Base-Backbone interact. energy: -0.312 local terms energy: -124.504682 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -506.948838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.948838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.569767 (E_RNA) where: Base-Base interactions energy: -382.256 where: short stacking energy: -146.546 Base-Backbone interact. energy: 2.097 local terms energy: -128.410763 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -35.577 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -501.577131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.577131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.073254 (E_RNA) where: Base-Base interactions energy: -373.231 where: short stacking energy: -134.115 Base-Backbone interact. energy: -0.423 local terms energy: -128.485506 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -616.453686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.453686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.592952 (E_RNA) where: Base-Base interactions energy: -453.251 where: short stacking energy: -173.196 Base-Backbone interact. energy: -0.001 local terms energy: -163.341011 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -611.166419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.166419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.287130 (E_RNA) where: Base-Base interactions energy: -447.577 where: short stacking energy: -169.773 Base-Backbone interact. energy: -0.280 local terms energy: -164.579608 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -603.921739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.921739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.247689 (E_RNA) where: Base-Base interactions energy: -447.532 where: short stacking energy: -178.213 Base-Backbone interact. energy: -0.003 local terms energy: -156.713080 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -48.920 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: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -598.804818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.804818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.899259 (E_RNA) where: Base-Base interactions energy: -436.450 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.172 local terms energy: -162.277246 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -592.973643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.973643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.382832 (E_RNA) where: Base-Base interactions energy: -433.041 where: short stacking energy: -162.892 Base-Backbone interact. energy: -0.001 local terms energy: -160.340294 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -581.680183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.680183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.262464 (E_RNA) where: Base-Base interactions energy: -427.066 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.001 local terms energy: -155.195474 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -565.201826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.201826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.387811 (E_RNA) where: Base-Base interactions energy: -412.507 where: short stacking energy: -154.987 Base-Backbone interact. energy: -0.002 local terms energy: -152.878829 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -521.475116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.475116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.258138 (E_RNA) where: Base-Base interactions energy: -388.901 where: short stacking energy: -143.031 Base-Backbone interact. energy: -0.667 local terms energy: -135.214464 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -487.880194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.880194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.724250 (E_RNA) where: Base-Base interactions energy: -375.075 where: short stacking energy: -139.142 Base-Backbone interact. energy: 2.431 local terms energy: -117.080793 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -479.794426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.794426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.625428 (E_RNA) where: Base-Base interactions energy: -356.272 where: short stacking energy: -127.551 Base-Backbone interact. energy: -0.362 local terms energy: -127.030116 where: bonds (distance) C4'-P energy: -12.673 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -614.991826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.991826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.450168 (E_RNA) where: Base-Base interactions energy: -447.938 where: short stacking energy: -175.425 Base-Backbone interact. energy: -0.124 local terms energy: -167.388352 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -51.721 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: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -609.771017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.771017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.114409 (E_RNA) where: Base-Base interactions energy: -442.742 where: short stacking energy: -168.307 Base-Backbone interact. energy: -0.001 local terms energy: -167.371426 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -594.044309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.044309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.419596 (E_RNA) where: Base-Base interactions energy: -430.766 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.010 local terms energy: -163.643506 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -48.847 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: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -595.974241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.974241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.115460 (E_RNA) where: Base-Base interactions energy: -452.180 where: short stacking energy: -176.537 Base-Backbone interact. energy: -0.042 local terms energy: -144.237025 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -596.606043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.606043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.847160 (E_RNA) where: Base-Base interactions energy: -438.428 where: short stacking energy: -166.571 Base-Backbone interact. energy: -0.575 local terms energy: -157.844763 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -51.592 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: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -567.281870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.281870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.797551 (E_RNA) where: Base-Base interactions energy: -420.858 where: short stacking energy: -163.324 Base-Backbone interact. energy: -0.030 local terms energy: -148.030820 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -568.669688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.669688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.411222 (E_RNA) where: Base-Base interactions energy: -421.708 where: short stacking energy: -164.575 Base-Backbone interact. energy: -0.017 local terms energy: -147.686493 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -47.894 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: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -511.016130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.016130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.998558 (E_RNA) where: Base-Base interactions energy: -377.771 where: short stacking energy: -142.308 Base-Backbone interact. energy: 0.642 local terms energy: -136.869766 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -499.509304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.509304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.186252 (E_RNA) where: Base-Base interactions energy: -386.787 where: short stacking energy: -135.209 Base-Backbone interact. energy: -0.071 local terms energy: -116.328052 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -34.709 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -477.791058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.791058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.703067 (E_RNA) where: Base-Base interactions energy: -370.265 where: short stacking energy: -139.595 Base-Backbone interact. energy: 0.011 local terms energy: -109.449112 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -616.708969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.708969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.128806 (E_RNA) where: Base-Base interactions energy: -455.527 where: short stacking energy: -172.938 Base-Backbone interact. energy: -0.003 local terms energy: -161.598655 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -50.716 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: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -616.113324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.113324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.183760 (E_RNA) where: Base-Base interactions energy: -447.389 where: short stacking energy: -173.282 Base-Backbone interact. energy: -0.156 local terms energy: -168.718056 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -598.259941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.259941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.727876 (E_RNA) where: Base-Base interactions energy: -437.245 where: short stacking energy: -173.481 Base-Backbone interact. energy: -0.044 local terms energy: -161.438089 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -596.315647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.315647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.431069 (E_RNA) where: Base-Base interactions energy: -440.292 where: short stacking energy: -168.823 Base-Backbone interact. energy: -0.048 local terms energy: -156.090810 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -584.754360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.754360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.077327 (E_RNA) where: Base-Base interactions energy: -428.417 where: short stacking energy: -161.382 Base-Backbone interact. energy: -0.124 local terms energy: -156.536572 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -48.360 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: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -576.796957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.796957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.105293 (E_RNA) where: Base-Base interactions energy: -425.780 where: short stacking energy: -159.061 Base-Backbone interact. energy: -0.001 local terms energy: -151.324548 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -561.224853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.224853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.686796 (E_RNA) where: Base-Base interactions energy: -415.500 where: short stacking energy: -160.022 Base-Backbone interact. energy: 2.295 local terms energy: -149.148937 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -531.328655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.328655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.625311 (E_RNA) where: Base-Base interactions energy: -396.081 where: short stacking energy: -147.068 Base-Backbone interact. energy: 5.278 local terms energy: -141.822300 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -43.980 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -505.017875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.017875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.920631 (E_RNA) where: Base-Base interactions energy: -375.721 where: short stacking energy: -143.403 Base-Backbone interact. energy: -1.190 local terms energy: -131.010316 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -492.321984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.321984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.047228 (E_RNA) where: Base-Base interactions energy: -375.193 where: short stacking energy: -140.408 Base-Backbone interact. energy: -0.076 local terms energy: -123.777814 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -41.449 Dist. restrs. and SS energy: 6.725 (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: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -616.917674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.917674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.452343 (E_RNA) where: Base-Base interactions energy: -450.220 where: short stacking energy: -173.758 Base-Backbone interact. energy: -0.000 local terms energy: -167.231682 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -605.822066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.822066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.010585 (E_RNA) where: Base-Base interactions energy: -445.159 where: short stacking energy: -170.515 Base-Backbone interact. energy: -0.167 local terms energy: -160.684449 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -48.200 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: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -599.845997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.845997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.464824 (E_RNA) where: Base-Base interactions energy: -437.279 where: short stacking energy: -171.865 Base-Backbone interact. energy: -0.584 local terms energy: -162.601964 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -49.229 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: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -585.643494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.643494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.124610 (E_RNA) where: Base-Base interactions energy: -430.313 where: short stacking energy: -166.104 Base-Backbone interact. energy: -0.591 local terms energy: -155.220115 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -581.798802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.798802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.380581 (E_RNA) where: Base-Base interactions energy: -434.736 where: short stacking energy: -171.782 Base-Backbone interact. energy: -0.157 local terms energy: -149.828424 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.341 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -576.330598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.330598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.668544 (E_RNA) where: Base-Base interactions energy: -436.430 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.018 local terms energy: -140.220368 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -532.722229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.722229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.212286 (E_RNA) where: Base-Base interactions energy: -402.224 where: short stacking energy: -147.337 Base-Backbone interact. energy: -0.935 local terms energy: -130.175639 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -547.272392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.272392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.412741 (E_RNA) where: Base-Base interactions energy: -423.611 where: short stacking energy: -167.269 Base-Backbone interact. energy: -0.005 local terms energy: -124.795767 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 1.140 (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: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -504.073050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.073050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.995986 (E_RNA) where: Base-Base interactions energy: -379.994 where: short stacking energy: -140.455 Base-Backbone interact. energy: 0.130 local terms energy: -125.131980 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -38.454 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: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -546.563293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.563293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.756831 (E_RNA) where: Base-Base interactions energy: -408.547 where: short stacking energy: -143.059 Base-Backbone interact. energy: 0.142 local terms energy: -138.352026 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -612.850630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.850630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.134695 (E_RNA) where: Base-Base interactions energy: -445.591 where: short stacking energy: -172.072 Base-Backbone interact. energy: -0.001 local terms energy: -167.542668 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -49.610 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: 453 Temperature: 0.950000 Total energy: -599.677801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.677801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.749806 (E_RNA) where: Base-Base interactions energy: -449.427 where: short stacking energy: -174.975 Base-Backbone interact. energy: -0.003 local terms energy: -150.319668 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -50.183 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: 453 Temperature: 1.000000 Total energy: -610.922598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.922598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.061705 (E_RNA) where: Base-Base interactions energy: -450.615 where: short stacking energy: -172.372 Base-Backbone interact. energy: -0.001 local terms energy: -160.826098 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -581.297026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.297026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.001093 (E_RNA) where: Base-Base interactions energy: -429.232 where: short stacking energy: -167.223 Base-Backbone interact. energy: -0.001 local terms energy: -152.768460 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -49.567 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: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -580.713054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.713054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.753598 (E_RNA) where: Base-Base interactions energy: -429.516 where: short stacking energy: -164.963 Base-Backbone interact. energy: -0.005 local terms energy: -156.604734 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.372 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -582.834662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.834662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.417481 (E_RNA) where: Base-Base interactions energy: -431.248 where: short stacking energy: -166.560 Base-Backbone interact. energy: 2.488 local terms energy: -154.657087 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -48.578 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: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -531.882551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.882551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.408660 (E_RNA) where: Base-Base interactions energy: -403.571 where: short stacking energy: -153.042 Base-Backbone interact. energy: 3.734 local terms energy: -132.571187 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -40.403 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: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -556.864193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.864193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.255224 (E_RNA) where: Base-Base interactions energy: -427.666 where: short stacking energy: -157.500 Base-Backbone interact. energy: -0.017 local terms energy: -130.591714 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -505.062274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.062274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.426187 (E_RNA) where: Base-Base interactions energy: -388.980 where: short stacking energy: -143.364 Base-Backbone interact. energy: -0.739 local terms energy: -119.707492 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -543.036702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.036702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.505169 (E_RNA) where: Base-Base interactions energy: -403.481 where: short stacking energy: -149.973 Base-Backbone interact. energy: -0.031 local terms energy: -139.993670 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -47.829 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: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -606.747028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.747028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.325626 (E_RNA) where: Base-Base interactions energy: -440.736 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.025 local terms energy: -166.565262 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -51.003 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: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -606.740107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.740107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.113367 (E_RNA) where: Base-Base interactions energy: -447.118 where: short stacking energy: -169.044 Base-Backbone interact. energy: -0.412 local terms energy: -159.583092 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -605.167236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.167236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.392465 (E_RNA) where: Base-Base interactions energy: -447.810 where: short stacking energy: -173.185 Base-Backbone interact. energy: -0.001 local terms energy: -157.581277 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -51.599 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: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -579.426464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.426464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.852454 (E_RNA) where: Base-Base interactions energy: -428.567 where: short stacking energy: -169.548 Base-Backbone interact. energy: -0.000 local terms energy: -151.285589 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -47.910 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: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -584.778933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.778933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.223254 (E_RNA) where: Base-Base interactions energy: -430.497 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.000 local terms energy: -154.725705 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -578.701045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.701045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.209198 (E_RNA) where: Base-Base interactions energy: -425.353 where: short stacking energy: -168.119 Base-Backbone interact. energy: -0.046 local terms energy: -153.844012 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -548.446241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.446241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.081027 (E_RNA) where: Base-Base interactions energy: -406.884 where: short stacking energy: -150.940 Base-Backbone interact. energy: -0.151 local terms energy: -142.566598 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -555.076523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.076523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.372677 (E_RNA) where: Base-Base interactions energy: -410.982 where: short stacking energy: -153.970 Base-Backbone interact. energy: -0.004 local terms energy: -144.386720 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -44.364 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: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -548.135801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.135801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.941717 (E_RNA) where: Base-Base interactions energy: -421.106 where: short stacking energy: -164.891 Base-Backbone interact. energy: -0.004 local terms energy: -127.831713 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -510.954034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.954034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.647964 (E_RNA) where: Base-Base interactions energy: -374.174 where: short stacking energy: -131.672 Base-Backbone interact. energy: 0.024 local terms energy: -140.498502 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 3.694 (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: 455 Temperature: 0.900000 Total energy: -607.033866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.033866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.177042 (E_RNA) where: Base-Base interactions energy: -449.067 where: short stacking energy: -173.909 Base-Backbone interact. energy: -0.005 local terms energy: -158.104840 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -614.261385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.261385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.857110 (E_RNA) where: Base-Base interactions energy: -452.004 where: short stacking energy: -174.465 Base-Backbone interact. energy: -0.003 local terms energy: -162.850070 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -48.767 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: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -601.049289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.049289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.271679 (E_RNA) where: Base-Base interactions energy: -437.782 where: short stacking energy: -162.695 Base-Backbone interact. energy: -0.001 local terms energy: -163.607241 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -592.706128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.706128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.025750 (E_RNA) where: Base-Base interactions energy: -434.808 where: short stacking energy: -169.336 Base-Backbone interact. energy: -0.043 local terms energy: -158.174849 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -581.021257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.021257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.321062 (E_RNA) where: Base-Base interactions energy: -425.417 where: short stacking energy: -166.058 Base-Backbone interact. energy: -0.096 local terms energy: -155.808124 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -559.771377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.771377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.136218 (E_RNA) where: Base-Base interactions energy: -419.565 where: short stacking energy: -156.390 Base-Backbone interact. energy: -0.759 local terms energy: -139.811806 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -39.884 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: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -576.401838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.401838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.932334 (E_RNA) where: Base-Base interactions energy: -431.726 where: short stacking energy: -168.071 Base-Backbone interact. energy: -0.000 local terms energy: -145.205842 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -49.013 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: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -548.140144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.140144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.030141 (E_RNA) where: Base-Base interactions energy: -414.769 where: short stacking energy: -156.869 Base-Backbone interact. energy: -0.076 local terms energy: -134.563641 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -548.672008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.672008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.393595 (E_RNA) where: Base-Base interactions energy: -408.086 where: short stacking energy: -157.654 Base-Backbone interact. energy: 1.374 local terms energy: -142.681717 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -49.569 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: 455 Temperature: 1.350000 Total energy: -488.838388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.838388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.754253 (E_RNA) where: Base-Base interactions energy: -363.792 where: short stacking energy: -139.228 Base-Backbone interact. energy: 0.145 local terms energy: -131.107530 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 5.916 (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: 456 Temperature: 0.900000 Total energy: -612.208503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.208503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.432981 (E_RNA) where: Base-Base interactions energy: -458.016 where: short stacking energy: -179.461 Base-Backbone interact. energy: -0.165 local terms energy: -154.251245 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -50.827 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: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -609.417723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.417723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.069333 (E_RNA) where: Base-Base interactions energy: -447.737 where: short stacking energy: -173.863 Base-Backbone interact. energy: -0.125 local terms energy: -162.207805 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -52.996 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: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -608.833584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.833584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.946743 (E_RNA) where: Base-Base interactions energy: -443.648 where: short stacking energy: -172.932 Base-Backbone interact. energy: 0.015 local terms energy: -165.312910 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -587.656798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.656798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.237533 (E_RNA) where: Base-Base interactions energy: -439.579 where: short stacking energy: -169.876 Base-Backbone interact. energy: -0.123 local terms energy: -148.535854 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -588.221489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.221489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.662745 (E_RNA) where: Base-Base interactions energy: -434.169 where: short stacking energy: -166.303 Base-Backbone interact. energy: -0.001 local terms energy: -154.493308 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -543.171290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.171290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.710961 (E_RNA) where: Base-Base interactions energy: -397.891 where: short stacking energy: -149.615 Base-Backbone interact. energy: -1.550 local terms energy: -144.269966 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -43.317 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -556.503884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.503884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.013696 (E_RNA) where: Base-Base interactions energy: -414.222 where: short stacking energy: -159.623 Base-Backbone interact. energy: -0.005 local terms energy: -142.787104 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -46.931 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: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -559.066050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.066050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.327300 (E_RNA) where: Base-Base interactions energy: -416.098 where: short stacking energy: -156.436 Base-Backbone interact. energy: -0.002 local terms energy: -143.227688 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -51.243 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: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -540.819920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.819920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.425687 (E_RNA) where: Base-Base interactions energy: -402.673 where: short stacking energy: -151.808 Base-Backbone interact. energy: -0.435 local terms energy: -139.535872 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -471.302713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.302713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.079689 (E_RNA) where: Base-Base interactions energy: -348.343 where: short stacking energy: -130.584 Base-Backbone interact. energy: -0.609 local terms energy: -128.128361 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -31.257 Dist. restrs. and SS energy: 5.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -608.483596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.483596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.671752 (E_RNA) where: Base-Base interactions energy: -447.249 where: short stacking energy: -168.949 Base-Backbone interact. energy: -0.001 local terms energy: -161.421953 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -611.648735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.648735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.938808 (E_RNA) where: Base-Base interactions energy: -447.941 where: short stacking energy: -176.148 Base-Backbone interact. energy: -0.009 local terms energy: -163.988379 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -50.947 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: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -603.580272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.580272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.671061 (E_RNA) where: Base-Base interactions energy: -442.355 where: short stacking energy: -170.915 Base-Backbone interact. energy: -0.001 local terms energy: -163.869649 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.555 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -594.406083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.406083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.928187 (E_RNA) where: Base-Base interactions energy: -441.475 where: short stacking energy: -168.028 Base-Backbone interact. energy: -0.001 local terms energy: -153.452766 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -582.038426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.038426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.583608 (E_RNA) where: Base-Base interactions energy: -428.400 where: short stacking energy: -163.123 Base-Backbone interact. energy: -0.001 local terms energy: -154.182577 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -565.939854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.939854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.340967 (E_RNA) where: Base-Base interactions energy: -420.680 where: short stacking energy: -151.396 Base-Backbone interact. energy: -0.312 local terms energy: -145.348674 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -533.546051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.546051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.059063 (E_RNA) where: Base-Base interactions energy: -410.306 where: short stacking energy: -159.393 Base-Backbone interact. energy: 2.191 local terms energy: -128.176396 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.232 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -551.642090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.642090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.304515 (E_RNA) where: Base-Base interactions energy: -408.372 where: short stacking energy: -155.118 Base-Backbone interact. energy: -0.001 local terms energy: -144.005228 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -43.619 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: 9, replica: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -556.696646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.696646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.438217 (E_RNA) where: Base-Base interactions energy: -419.047 where: short stacking energy: -164.127 Base-Backbone interact. energy: -0.243 local terms energy: -141.346337 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.198 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -494.332602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.332602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.121811 (E_RNA) where: Base-Base interactions energy: -362.522 where: short stacking energy: -131.575 Base-Backbone interact. energy: -0.147 local terms energy: -132.453292 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -610.723678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.723678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.922641 (E_RNA) where: Base-Base interactions energy: -446.609 where: short stacking energy: -176.764 Base-Backbone interact. energy: -0.008 local terms energy: -164.305885 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -51.030 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: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -602.819401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.819401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.053076 (E_RNA) where: Base-Base interactions energy: -445.355 where: short stacking energy: -173.781 Base-Backbone interact. energy: -0.004 local terms energy: -157.694824 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -47.195 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: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -594.862905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.862905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.156304 (E_RNA) where: Base-Base interactions energy: -442.421 where: short stacking energy: -174.022 Base-Backbone interact. energy: -0.134 local terms energy: -152.601436 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -48.994 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: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -583.831560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.831560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.015390 (E_RNA) where: Base-Base interactions energy: -438.863 where: short stacking energy: -171.330 Base-Backbone interact. energy: -0.281 local terms energy: -144.871413 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -592.060468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.060468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.177483 (E_RNA) where: Base-Base interactions energy: -441.925 where: short stacking energy: -170.658 Base-Backbone interact. energy: -0.002 local terms energy: -150.251043 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -48.269 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: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -583.110195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.110195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.478503 (E_RNA) where: Base-Base interactions energy: -430.640 where: short stacking energy: -165.453 Base-Backbone interact. energy: -0.041 local terms energy: -153.289796 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -528.990443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.990443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.627556 (E_RNA) where: Base-Base interactions energy: -394.289 where: short stacking energy: -147.399 Base-Backbone interact. energy: -0.536 local terms energy: -135.239059 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -541.444038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.444038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.268095 (E_RNA) where: Base-Base interactions energy: -416.153 where: short stacking energy: -152.077 Base-Backbone interact. energy: -0.018 local terms energy: -126.096647 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: 0.824 (S_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: -555.634248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.634248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.839958 (E_RNA) where: Base-Base interactions energy: -420.400 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.001 local terms energy: -135.897267 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -471.414148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.414148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.491495 (E_RNA) where: Base-Base interactions energy: -369.537 where: short stacking energy: -130.537 Base-Backbone interact. energy: 0.019 local terms energy: -105.973150 where: bonds (distance) C4'-P energy: -12.792 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -614.977809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.977809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.265027 (E_RNA) where: Base-Base interactions energy: -445.622 where: short stacking energy: -168.792 Base-Backbone interact. energy: -0.252 local terms energy: -169.390826 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -607.153585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.153585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.388210 (E_RNA) where: Base-Base interactions energy: -448.163 where: short stacking energy: -171.272 Base-Backbone interact. energy: -0.413 local terms energy: -158.812133 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -596.807283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.807283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.165042 (E_RNA) where: Base-Base interactions energy: -443.794 where: short stacking energy: -171.228 Base-Backbone interact. energy: -0.002 local terms energy: -153.369863 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -585.120276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.120276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.842781 (E_RNA) where: Base-Base interactions energy: -433.304 where: short stacking energy: -165.188 Base-Backbone interact. energy: -0.003 local terms energy: -152.535855 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -585.573360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.573360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.309107 (E_RNA) where: Base-Base interactions energy: -433.878 where: short stacking energy: -172.529 Base-Backbone interact. energy: -0.212 local terms energy: -152.218778 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -47.957 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: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -570.755172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.755172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.853467 (E_RNA) where: Base-Base interactions energy: -424.449 where: short stacking energy: -163.872 Base-Backbone interact. energy: -0.000 local terms energy: -148.599370 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -543.067635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.067635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.292215 (E_RNA) where: Base-Base interactions energy: -412.482 where: short stacking energy: -162.963 Base-Backbone interact. energy: -1.003 local terms energy: -130.877153 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -546.789228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.789228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.085201 (E_RNA) where: Base-Base interactions energy: -407.015 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.040 local terms energy: -140.094763 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -42.569 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -553.743052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.743052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.120272 (E_RNA) where: Base-Base interactions energy: -414.462 where: short stacking energy: -161.020 Base-Backbone interact. energy: -0.004 local terms energy: -139.681340 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -471.854611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.854611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.345262 (E_RNA) where: Base-Base interactions energy: -359.511 where: short stacking energy: -130.512 Base-Backbone interact. energy: -0.446 local terms energy: -116.388830 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 4.491 (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: 460 Temperature: 0.900000 Total energy: -618.461279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.461279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.120076 (E_RNA) where: Base-Base interactions energy: -447.965 where: short stacking energy: -172.709 Base-Backbone interact. energy: -0.002 local terms energy: -171.153585 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -53.258 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: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -607.540613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.540613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.717817 (E_RNA) where: Base-Base interactions energy: -441.928 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.001 local terms energy: -165.788823 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -595.732729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.732729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.042954 (E_RNA) where: Base-Base interactions energy: -437.379 where: short stacking energy: -168.311 Base-Backbone interact. energy: -0.022 local terms energy: -158.641486 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -588.291518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.291518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.790845 (E_RNA) where: Base-Base interactions energy: -439.948 where: short stacking energy: -172.864 Base-Backbone interact. energy: -0.011 local terms energy: -148.831903 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -584.182620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.182620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.523058 (E_RNA) where: Base-Base interactions energy: -438.861 where: short stacking energy: -163.854 Base-Backbone interact. energy: -0.011 local terms energy: -145.651415 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -47.931 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: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -567.609495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.609495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.328480 (E_RNA) where: Base-Base interactions energy: -433.144 where: short stacking energy: -170.301 Base-Backbone interact. energy: -0.314 local terms energy: -136.356233 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -553.064122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.064122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.373930 (E_RNA) where: Base-Base interactions energy: -417.657 where: short stacking energy: -151.651 Base-Backbone interact. energy: -0.299 local terms energy: -136.168886 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -518.941396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.941396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.733021 (E_RNA) where: Base-Base interactions energy: -397.957 where: short stacking energy: -147.033 Base-Backbone interact. energy: 4.341 local terms energy: -126.117174 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -41.423 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: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -570.926592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.926592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.095599 (E_RNA) where: Base-Base interactions energy: -428.856 where: short stacking energy: -165.168 Base-Backbone interact. energy: -0.004 local terms energy: -142.350597 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -493.717947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.717947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.790571 (E_RNA) where: Base-Base interactions energy: -381.486 where: short stacking energy: -141.802 Base-Backbone interact. energy: 5.602 local terms energy: -118.906773 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -38.224 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: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -621.665668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.665668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.003533 (E_RNA) where: Base-Base interactions energy: -446.710 where: short stacking energy: -178.653 Base-Backbone interact. energy: -0.247 local terms energy: -175.046857 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -52.115 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: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -603.734221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.734221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.917599 (E_RNA) where: Base-Base interactions energy: -451.246 where: short stacking energy: -174.936 Base-Backbone interact. energy: -0.569 local terms energy: -152.102870 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -599.708602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.708602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.373508 (E_RNA) where: Base-Base interactions energy: -440.629 where: short stacking energy: -170.627 Base-Backbone interact. energy: -0.584 local terms energy: -159.160365 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -593.687920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.687920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.845321 (E_RNA) where: Base-Base interactions energy: -441.485 where: short stacking energy: -167.232 Base-Backbone interact. energy: -0.001 local terms energy: -152.389405 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -592.069864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.069864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.520651 (E_RNA) where: Base-Base interactions energy: -434.120 where: short stacking energy: -170.490 Base-Backbone interact. energy: -0.001 local terms energy: -158.399490 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -587.750825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.750825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.054635 (E_RNA) where: Base-Base interactions energy: -435.816 where: short stacking energy: -169.936 Base-Backbone interact. energy: -0.238 local terms energy: -152.740028 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -552.820026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.820026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.007080 (E_RNA) where: Base-Base interactions energy: -404.838 where: short stacking energy: -155.822 Base-Backbone interact. energy: -0.382 local terms energy: -147.823972 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -43.245 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -574.277424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.277424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.048581 (E_RNA) where: Base-Base interactions energy: -435.807 where: short stacking energy: -168.410 Base-Backbone interact. energy: -0.001 local terms energy: -139.240948 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -48.476 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: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -506.258845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.258845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.214685 (E_RNA) where: Base-Base interactions energy: -384.101 where: short stacking energy: -143.591 Base-Backbone interact. energy: 4.399 local terms energy: -127.511927 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -471.023919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.023919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.661819 (E_RNA) where: Base-Base interactions energy: -361.149 where: short stacking energy: -146.259 Base-Backbone interact. energy: 0.237 local terms energy: -111.749311 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 1.638 (S_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: 462 Temperature: 0.900000 Total energy: -622.357761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.357761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.639467 (E_RNA) where: Base-Base interactions energy: -452.730 where: short stacking energy: -175.964 Base-Backbone interact. energy: -0.001 local terms energy: -169.908260 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -52.446 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: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -607.339045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.339045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.537607 (E_RNA) where: Base-Base interactions energy: -449.980 where: short stacking energy: -171.920 Base-Backbone interact. energy: -0.002 local terms energy: -157.554830 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -50.778 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: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -600.236743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.236743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.534775 (E_RNA) where: Base-Base interactions energy: -455.126 where: short stacking energy: -176.647 Base-Backbone interact. energy: -0.126 local terms energy: -147.227551 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.945 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -599.356510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.356510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.993788 (E_RNA) where: Base-Base interactions energy: -439.567 where: short stacking energy: -166.785 Base-Backbone interact. energy: -0.064 local terms energy: -160.362455 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -48.748 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: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -593.207225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.207225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.345915 (E_RNA) where: Base-Base interactions energy: -434.673 where: short stacking energy: -168.513 Base-Backbone interact. energy: -0.000 local terms energy: -158.672847 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -578.641401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.641401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.887693 (E_RNA) where: Base-Base interactions energy: -436.291 where: short stacking energy: -171.523 Base-Backbone interact. energy: -0.078 local terms energy: -142.518531 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -46.351 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: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -569.017303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.017303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.605783 (E_RNA) where: Base-Base interactions energy: -423.443 where: short stacking energy: -159.749 Base-Backbone interact. energy: -0.212 local terms energy: -145.951080 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -48.824 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: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -544.355849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.355849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.050565 (E_RNA) where: Base-Base interactions energy: -403.909 where: short stacking energy: -146.480 Base-Backbone interact. energy: -0.041 local terms energy: -141.428127 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -517.145979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.145979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.495718 (E_RNA) where: Base-Base interactions energy: -390.402 where: short stacking energy: -144.450 Base-Backbone interact. energy: 0.868 local terms energy: -127.962190 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -506.132526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.132526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.557323 (E_RNA) where: Base-Base interactions energy: -370.817 where: short stacking energy: -136.490 Base-Backbone interact. energy: -1.361 local terms energy: -136.142052 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -620.659581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.659581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.867258 (E_RNA) where: Base-Base interactions energy: -452.795 where: short stacking energy: -173.277 Base-Backbone interact. energy: -0.003 local terms energy: -168.069082 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -606.410506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.410506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.490977 (E_RNA) where: Base-Base interactions energy: -447.598 where: short stacking energy: -168.270 Base-Backbone interact. energy: -0.053 local terms energy: -158.840077 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -596.197939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.197939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.570346 (E_RNA) where: Base-Base interactions energy: -436.012 where: short stacking energy: -167.951 Base-Backbone interact. energy: -0.082 local terms energy: -160.476291 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -49.196 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: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -593.167217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.167217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.238745 (E_RNA) where: Base-Base interactions energy: -443.359 where: short stacking energy: -167.325 Base-Backbone interact. energy: -0.010 local terms energy: -149.870098 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -588.058806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.058806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.603769 (E_RNA) where: Base-Base interactions energy: -434.187 where: short stacking energy: -170.244 Base-Backbone interact. energy: -0.161 local terms energy: -154.255233 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -586.301814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.301814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.506583 (E_RNA) where: Base-Base interactions energy: -426.383 where: short stacking energy: -162.381 Base-Backbone interact. energy: -0.001 local terms energy: -160.122088 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -577.969839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.969839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.206164 (E_RNA) where: Base-Base interactions energy: -424.437 where: short stacking energy: -164.363 Base-Backbone interact. energy: -0.004 local terms energy: -153.765177 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -516.350154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.350154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.946704 (E_RNA) where: Base-Base interactions energy: -392.669 where: short stacking energy: -148.337 Base-Backbone interact. energy: 1.080 local terms energy: -126.357833 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -36.885 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -542.926427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.926427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.379294 (E_RNA) where: Base-Base interactions energy: -401.148 where: short stacking energy: -147.404 Base-Backbone interact. energy: -0.074 local terms energy: -142.156734 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -44.335 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: 463 Temperature: 1.350000 Total energy: -521.691454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.691454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.443832 (E_RNA) where: Base-Base interactions energy: -396.518 where: short stacking energy: -152.974 Base-Backbone interact. energy: 0.560 local terms energy: -126.988822 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -613.760730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.760730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.957204 (E_RNA) where: Base-Base interactions energy: -447.319 where: short stacking energy: -172.727 Base-Backbone interact. energy: -0.001 local terms energy: -166.636252 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -52.200 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -605.913914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.913914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.275116 (E_RNA) where: Base-Base interactions energy: -445.244 where: short stacking energy: -172.534 Base-Backbone interact. energy: -0.165 local terms energy: -160.866126 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -600.691736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.691736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.003191 (E_RNA) where: Base-Base interactions energy: -448.835 where: short stacking energy: -168.662 Base-Backbone interact. energy: -0.000 local terms energy: -152.168439 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -49.017 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: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -587.904495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.904495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.080966 (E_RNA) where: Base-Base interactions energy: -436.687 where: short stacking energy: -170.124 Base-Backbone interact. energy: -0.001 local terms energy: -155.493861 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.101 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -580.800612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.800612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.201656 (E_RNA) where: Base-Base interactions energy: -431.560 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.004 local terms energy: -149.638318 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -47.862 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: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -570.022788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.022788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.858444 (E_RNA) where: Base-Base interactions energy: -419.464 where: short stacking energy: -164.760 Base-Backbone interact. energy: -0.003 local terms energy: -151.390797 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -510.462594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.462594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.545312 (E_RNA) where: Base-Base interactions energy: -378.344 where: short stacking energy: -141.762 Base-Backbone interact. energy: -0.110 local terms energy: -133.091504 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -37.344 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -559.386652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.386652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.844080 (E_RNA) where: Base-Base interactions energy: -429.637 where: short stacking energy: -169.597 Base-Backbone interact. energy: -0.634 local terms energy: -129.573800 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -522.847663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.847663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.375481 (E_RNA) where: Base-Base interactions energy: -410.598 where: short stacking energy: -145.752 Base-Backbone interact. energy: 2.650 local terms energy: -115.427673 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -40.047 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: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -542.062269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.062269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.275434 (E_RNA) where: Base-Base interactions energy: -401.261 where: short stacking energy: -148.564 Base-Backbone interact. energy: -0.057 local terms energy: -140.957074 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -43.488 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: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -616.681668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.681668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.883801 (E_RNA) where: Base-Base interactions energy: -453.805 where: short stacking energy: -179.072 Base-Backbone interact. energy: -0.002 local terms energy: -163.076910 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -49.982 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: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -613.496389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.496389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.671619 (E_RNA) where: Base-Base interactions energy: -442.188 where: short stacking energy: -170.761 Base-Backbone interact. energy: -0.002 local terms energy: -171.481235 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -52.539 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: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -608.188911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.188911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.431544 (E_RNA) where: Base-Base interactions energy: -446.774 where: short stacking energy: -172.578 Base-Backbone interact. energy: -0.041 local terms energy: -161.616139 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -50.640 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: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -588.717677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.717677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.051350 (E_RNA) where: Base-Base interactions energy: -440.947 where: short stacking energy: -169.559 Base-Backbone interact. energy: -0.001 local terms energy: -148.103854 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -49.008 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: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -576.988547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.988547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.262744 (E_RNA) where: Base-Base interactions energy: -441.470 where: short stacking energy: -166.430 Base-Backbone interact. energy: -0.003 local terms energy: -135.790439 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -49.635 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: 465 Temperature: 1.150000 Total energy: -583.063521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.063521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.278811 (E_RNA) where: Base-Base interactions energy: -435.752 where: short stacking energy: -171.863 Base-Backbone interact. energy: -0.002 local terms energy: -147.524532 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -517.222507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.222507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.228327 (E_RNA) where: Base-Base interactions energy: -380.500 where: short stacking energy: -148.582 Base-Backbone interact. energy: 2.162 local terms energy: -143.890251 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -561.106276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.106276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.597287 (E_RNA) where: Base-Base interactions energy: -413.212 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.000 local terms energy: -148.384625 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -47.047 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: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -519.478655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.478655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.554536 (E_RNA) where: Base-Base interactions energy: -392.470 where: short stacking energy: -149.909 Base-Backbone interact. energy: 0.047 local terms energy: -130.131894 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -501.253702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.253702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.260161 (E_RNA) where: Base-Base interactions energy: -370.271 where: short stacking energy: -142.157 Base-Backbone interact. energy: -0.020 local terms energy: -131.969038 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -43.269 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -614.744237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.744237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.053297 (E_RNA) where: Base-Base interactions energy: -450.959 where: short stacking energy: -175.941 Base-Backbone interact. energy: -0.446 local terms energy: -163.649232 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -612.305535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.305535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.658065 (E_RNA) where: Base-Base interactions energy: -455.583 where: short stacking energy: -175.941 Base-Backbone interact. energy: -0.122 local terms energy: -156.952761 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -50.870 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: 4 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -596.808280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.808280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.903982 (E_RNA) where: Base-Base interactions energy: -439.119 where: short stacking energy: -173.039 Base-Backbone interact. energy: -0.001 local terms energy: -158.784392 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -585.919927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.919927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.333650 (E_RNA) where: Base-Base interactions energy: -439.527 where: short stacking energy: -168.315 Base-Backbone interact. energy: -0.002 local terms energy: -148.443425 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.639 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -592.285927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.285927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.503010 (E_RNA) where: Base-Base interactions energy: -435.997 where: short stacking energy: -165.805 Base-Backbone interact. energy: -0.042 local terms energy: -156.464071 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -51.471 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: 466 Temperature: 1.150000 Total energy: -571.640943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.640943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.012070 (E_RNA) where: Base-Base interactions energy: -418.964 where: short stacking energy: -160.966 Base-Backbone interact. energy: -0.170 local terms energy: -152.877874 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -569.411315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.411315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.796952 (E_RNA) where: Base-Base interactions energy: -418.695 where: short stacking energy: -156.145 Base-Backbone interact. energy: -0.238 local terms energy: -151.137812 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -518.157835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.157835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.153974 (E_RNA) where: Base-Base interactions energy: -384.515 where: short stacking energy: -143.719 Base-Backbone interact. energy: 1.213 local terms energy: -137.851753 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -498.848396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.848396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.169987 (E_RNA) where: Base-Base interactions energy: -369.978 where: short stacking energy: -133.362 Base-Backbone interact. energy: 0.206 local terms energy: -132.397562 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -530.664304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.664304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.432633 (E_RNA) where: Base-Base interactions energy: -389.446 where: short stacking energy: -141.731 Base-Backbone interact. energy: 0.784 local terms energy: -143.771057 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -612.577380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.577380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.991525 (E_RNA) where: Base-Base interactions energy: -448.662 where: short stacking energy: -177.432 Base-Backbone interact. energy: -0.004 local terms energy: -164.326219 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -50.091 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: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -605.677009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.677009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.857281 (E_RNA) where: Base-Base interactions energy: -442.920 where: short stacking energy: -173.813 Base-Backbone interact. energy: -0.002 local terms energy: -162.935484 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -49.622 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: 467 Temperature: 1.000000 Total energy: -594.241807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.241807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.575579 (E_RNA) where: Base-Base interactions energy: -446.352 where: short stacking energy: -173.055 Base-Backbone interact. energy: -0.068 local terms energy: -148.155940 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -595.291207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.291207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.687328 (E_RNA) where: Base-Base interactions energy: -441.375 where: short stacking energy: -168.748 Base-Backbone interact. energy: -0.243 local terms energy: -154.068996 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -48.170 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: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -586.829682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.829682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.039785 (E_RNA) where: Base-Base interactions energy: -428.464 where: short stacking energy: -166.724 Base-Backbone interact. energy: -0.005 local terms energy: -158.800039 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -578.815025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.815025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.297870 (E_RNA) where: Base-Base interactions energy: -429.953 where: short stacking energy: -168.824 Base-Backbone interact. energy: -0.004 local terms energy: -149.340805 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -568.616577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.616577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.913027 (E_RNA) where: Base-Base interactions energy: -431.263 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.468 local terms energy: -138.752032 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -522.233708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.233708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.753733 (E_RNA) where: Base-Base interactions energy: -402.194 where: short stacking energy: -155.934 Base-Backbone interact. energy: -0.106 local terms energy: -120.453301 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -39.051 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -503.390479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.390479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.753747 (E_RNA) where: Base-Base interactions energy: -389.504 where: short stacking energy: -142.029 Base-Backbone interact. energy: -0.567 local terms energy: -115.682812 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -492.839565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.839565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.319916 (E_RNA) where: Base-Base interactions energy: -378.876 where: short stacking energy: -147.331 Base-Backbone interact. energy: -0.037 local terms energy: -115.406370 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -616.875347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.875347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.038821 (E_RNA) where: Base-Base interactions energy: -445.063 where: short stacking energy: -169.471 Base-Backbone interact. energy: -0.001 local terms energy: -171.975615 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -49.049 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: 468 Temperature: 0.950000 Total energy: -613.711511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.711511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.950863 (E_RNA) where: Base-Base interactions energy: -447.256 where: short stacking energy: -172.560 Base-Backbone interact. energy: -0.001 local terms energy: -166.693309 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -601.412758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.412758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.643708 (E_RNA) where: Base-Base interactions energy: -445.370 where: short stacking energy: -176.576 Base-Backbone interact. energy: -0.011 local terms energy: -156.263542 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -49.326 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: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -592.350472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.350472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.557632 (E_RNA) where: Base-Base interactions energy: -440.836 where: short stacking energy: -165.976 Base-Backbone interact. energy: -0.004 local terms energy: -151.717756 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -581.318745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.318745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.514579 (E_RNA) where: Base-Base interactions energy: -440.167 where: short stacking energy: -168.762 Base-Backbone interact. energy: -0.086 local terms energy: -141.378026 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -570.887259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.887259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.328576 (E_RNA) where: Base-Base interactions energy: -434.668 where: short stacking energy: -168.788 Base-Backbone interact. energy: -0.002 local terms energy: -137.161649 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -588.528286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.528286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.749376 (E_RNA) where: Base-Base interactions energy: -438.020 where: short stacking energy: -177.517 Base-Backbone interact. energy: -0.240 local terms energy: -152.585163 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -520.661923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.661923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.025419 (E_RNA) where: Base-Base interactions energy: -398.900 where: short stacking energy: -151.576 Base-Backbone interact. energy: 0.695 local terms energy: -122.820555 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -39.588 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: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -491.502690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.502690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.249161 (E_RNA) where: Base-Base interactions energy: -368.227 where: short stacking energy: -133.615 Base-Backbone interact. energy: 1.475 local terms energy: -127.240055 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -487.390447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.390447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.554822 (E_RNA) where: Base-Base interactions energy: -369.698 where: short stacking energy: -133.641 Base-Backbone interact. energy: 4.043 local terms energy: -129.899149 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 8.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -612.546571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.546571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.605759 (E_RNA) where: Base-Base interactions energy: -447.337 where: short stacking energy: -171.410 Base-Backbone interact. energy: -0.001 local terms energy: -165.267927 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -606.935266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.935266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.107821 (E_RNA) where: Base-Base interactions energy: -445.822 where: short stacking energy: -172.002 Base-Backbone interact. energy: -0.001 local terms energy: -161.285631 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -50.783 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: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -603.851707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.851707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.155786 (E_RNA) where: Base-Base interactions energy: -440.584 where: short stacking energy: -168.869 Base-Backbone interact. energy: -0.001 local terms energy: -163.928055 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.304 (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: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -581.640588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.640588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.241085 (E_RNA) where: Base-Base interactions energy: -429.925 where: short stacking energy: -161.630 Base-Backbone interact. energy: -0.334 local terms energy: -151.982025 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -50.474 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: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -580.762999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.762999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.037100 (E_RNA) where: Base-Base interactions energy: -425.033 where: short stacking energy: -161.677 Base-Backbone interact. energy: -0.165 local terms energy: -156.547998 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -577.625109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.625109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.983330 (E_RNA) where: Base-Base interactions energy: -428.817 where: short stacking energy: -166.172 Base-Backbone interact. energy: -0.001 local terms energy: -149.165775 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -47.301 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: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -577.553041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.553041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.913462 (E_RNA) where: Base-Base interactions energy: -431.037 where: short stacking energy: -165.648 Base-Backbone interact. energy: -0.575 local terms energy: -148.076514 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.775 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -553.765662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.765662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.252403 (E_RNA) where: Base-Base interactions energy: -412.700 where: short stacking energy: -151.180 Base-Backbone interact. energy: -0.445 local terms energy: -141.106804 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -44.903 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -486.334484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.334484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.212689 (E_RNA) where: Base-Base interactions energy: -368.130 where: short stacking energy: -133.596 Base-Backbone interact. energy: 0.395 local terms energy: -120.919388 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -490.049756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.049756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.565764 (E_RNA) where: Base-Base interactions energy: -363.709 where: short stacking energy: -135.752 Base-Backbone interact. energy: 0.471 local terms energy: -132.328170 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -612.446696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.446696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.818316 (E_RNA) where: Base-Base interactions energy: -451.192 where: short stacking energy: -174.647 Base-Backbone interact. energy: -0.041 local terms energy: -161.584863 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -609.100079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.100079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.393463 (E_RNA) where: Base-Base interactions energy: -443.029 where: short stacking energy: -169.911 Base-Backbone interact. energy: -0.122 local terms energy: -166.242851 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -49.009 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: 4 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -594.849585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.849585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.394789 (E_RNA) where: Base-Base interactions energy: -433.205 where: short stacking energy: -168.820 Base-Backbone interact. energy: -0.007 local terms energy: -162.183470 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -589.860853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.860853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.041946 (E_RNA) where: Base-Base interactions energy: -434.417 where: short stacking energy: -163.008 Base-Backbone interact. energy: -0.057 local terms energy: -155.567740 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -51.982 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: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -600.202354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.202354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.461444 (E_RNA) where: Base-Base interactions energy: -440.867 where: short stacking energy: -172.167 Base-Backbone interact. energy: -0.001 local terms energy: -159.593875 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -577.417981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.417981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.801177 (E_RNA) where: Base-Base interactions energy: -427.468 where: short stacking energy: -162.301 Base-Backbone interact. energy: -0.007 local terms energy: -150.953142 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -562.823879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.823879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.191605 (E_RNA) where: Base-Base interactions energy: -428.450 where: short stacking energy: -165.884 Base-Backbone interact. energy: -0.002 local terms energy: -134.757022 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -562.820204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.820204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.908445 (E_RNA) where: Base-Base interactions energy: -421.181 where: short stacking energy: -158.915 Base-Backbone interact. energy: -0.001 local terms energy: -141.726806 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -496.357244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.357244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.120913 (E_RNA) where: Base-Base interactions energy: -374.714 where: short stacking energy: -125.829 Base-Backbone interact. energy: 1.441 local terms energy: -123.989444 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -498.359240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.359240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.711998 (E_RNA) where: Base-Base interactions energy: -371.258 where: short stacking energy: -138.454 Base-Backbone interact. energy: -0.108 local terms energy: -129.345883 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -615.092993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.092993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.104916 (E_RNA) where: Base-Base interactions energy: -442.793 where: short stacking energy: -167.240 Base-Backbone interact. energy: -0.001 local terms energy: -172.311333 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -604.420527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.420527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.438585 (E_RNA) where: Base-Base interactions energy: -447.465 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.002 local terms energy: -156.971211 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -602.618477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.618477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.998254 (E_RNA) where: Base-Base interactions energy: -437.369 where: short stacking energy: -167.920 Base-Backbone interact. energy: -0.007 local terms energy: -165.621901 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -49.843 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: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -594.094505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.094505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.333127 (E_RNA) where: Base-Base interactions energy: -428.553 where: short stacking energy: -161.828 Base-Backbone interact. energy: -0.283 local terms energy: -165.497318 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -52.305 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: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -587.448359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.448359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.712061 (E_RNA) where: Base-Base interactions energy: -429.494 where: short stacking energy: -161.183 Base-Backbone interact. energy: -0.092 local terms energy: -158.389905 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -568.071157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.071157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.639394 (E_RNA) where: Base-Base interactions energy: -426.733 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.007 local terms energy: -141.900184 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -576.035028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.035028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.459324 (E_RNA) where: Base-Base interactions energy: -424.729 where: short stacking energy: -160.443 Base-Backbone interact. energy: -0.157 local terms energy: -151.573693 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -559.133426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.133426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.823668 (E_RNA) where: Base-Base interactions energy: -415.209 where: short stacking energy: -157.213 Base-Backbone interact. energy: -0.244 local terms energy: -144.371264 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -47.570 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: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -497.845739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.845739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.006865 (E_RNA) where: Base-Base interactions energy: -375.618 where: short stacking energy: -133.210 Base-Backbone interact. energy: 2.149 local terms energy: -124.984420 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -482.731547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.731547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.934987 (E_RNA) where: Base-Base interactions energy: -354.683 where: short stacking energy: -127.429 Base-Backbone interact. energy: 1.302 local terms energy: -133.553940 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 4.203 (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: 472 Temperature: 0.900000 Total energy: -622.785829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.785829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.872890 (E_RNA) where: Base-Base interactions energy: -459.064 where: short stacking energy: -181.276 Base-Backbone interact. energy: -0.283 local terms energy: -163.525780 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -50.064 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: 472 Temperature: 0.950000 Total energy: -600.962919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.962919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.082338 (E_RNA) where: Base-Base interactions energy: -447.057 where: short stacking energy: -173.084 Base-Backbone interact. energy: -0.001 local terms energy: -154.024219 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -48.838 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: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -597.221349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.221349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.641883 (E_RNA) where: Base-Base interactions energy: -437.562 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.164 local terms energy: -159.916096 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -584.172046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.172046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.592268 (E_RNA) where: Base-Base interactions energy: -435.871 where: short stacking energy: -169.851 Base-Backbone interact. energy: -0.111 local terms energy: -148.609700 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -603.476019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.476019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.872495 (E_RNA) where: Base-Base interactions energy: -444.949 where: short stacking energy: -172.003 Base-Backbone interact. energy: -0.245 local terms energy: -158.779089 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -577.705179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.705179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.031511 (E_RNA) where: Base-Base interactions energy: -434.918 where: short stacking energy: -168.444 Base-Backbone interact. energy: -0.004 local terms energy: -143.109586 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -47.554 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: 472 Temperature: 1.200000 Total energy: -569.834767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.834767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.211954 (E_RNA) where: Base-Base interactions energy: -433.415 where: short stacking energy: -167.787 Base-Backbone interact. energy: -0.009 local terms energy: -136.788027 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -50.918 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: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -563.020515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.020515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.557196 (E_RNA) where: Base-Base interactions energy: -412.978 where: short stacking energy: -158.698 Base-Backbone interact. energy: -0.031 local terms energy: -150.547599 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -48.742 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: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -522.987660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.987660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.617947 (E_RNA) where: Base-Base interactions energy: -383.059 where: short stacking energy: -135.309 Base-Backbone interact. energy: -0.133 local terms energy: -142.425164 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -474.084641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.084641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.097630 (E_RNA) where: Base-Base interactions energy: -359.927 where: short stacking energy: -130.265 Base-Backbone interact. energy: -0.709 local terms energy: -115.476760 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -611.150607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.150607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.728110 (E_RNA) where: Base-Base interactions energy: -446.177 where: short stacking energy: -176.458 Base-Backbone interact. energy: -0.009 local terms energy: -165.542315 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -50.507 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: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -610.693341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.693341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.422213 (E_RNA) where: Base-Base interactions energy: -446.122 where: short stacking energy: -171.627 Base-Backbone interact. energy: -0.047 local terms energy: -165.296997 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -596.933689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.933689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.131259 (E_RNA) where: Base-Base interactions energy: -439.050 where: short stacking energy: -173.477 Base-Backbone interact. energy: -0.041 local terms energy: -158.039794 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -595.978862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.978862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.626184 (E_RNA) where: Base-Base interactions energy: -431.306 where: short stacking energy: -162.931 Base-Backbone interact. energy: -0.001 local terms energy: -166.576005 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -580.944824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.944824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.361839 (E_RNA) where: Base-Base interactions energy: -432.838 where: short stacking energy: -165.014 Base-Backbone interact. energy: -0.183 local terms energy: -148.340129 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -47.021 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: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -572.166959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.166959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.829892 (E_RNA) where: Base-Base interactions energy: -421.054 where: short stacking energy: -160.729 Base-Backbone interact. energy: -0.002 local terms energy: -151.773954 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -564.551493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.551493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.021345 (E_RNA) where: Base-Base interactions energy: -422.461 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.235 local terms energy: -142.324790 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -564.196629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.196629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.691305 (E_RNA) where: Base-Base interactions energy: -436.524 where: short stacking energy: -169.843 Base-Backbone interact. energy: -0.002 local terms energy: -128.165874 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -47.895 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: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -517.473035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.473035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.823505 (E_RNA) where: Base-Base interactions energy: -395.777 where: short stacking energy: -148.514 Base-Backbone interact. energy: -0.140 local terms energy: -124.623584 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -11.724 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -489.792035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.792035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.493496 (E_RNA) where: Base-Base interactions energy: -371.115 where: short stacking energy: -135.439 Base-Backbone interact. energy: -0.208 local terms energy: -120.169715 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -33.864 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -609.083632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.083632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.419323 (E_RNA) where: Base-Base interactions energy: -442.355 where: short stacking energy: -162.296 Base-Backbone interact. energy: -0.054 local terms energy: -167.330892 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.336 (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: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -608.949158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.949158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.151187 (E_RNA) where: Base-Base interactions energy: -454.772 where: short stacking energy: -175.417 Base-Backbone interact. energy: -0.002 local terms energy: -154.377472 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -609.990446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.990446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.384124 (E_RNA) where: Base-Base interactions energy: -446.744 where: short stacking energy: -175.759 Base-Backbone interact. energy: -0.008 local terms energy: -163.631616 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -49.357 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: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -601.987574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.987574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.343654 (E_RNA) where: Base-Base interactions energy: -444.044 where: short stacking energy: -172.067 Base-Backbone interact. energy: -0.001 local terms energy: -159.058775 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -583.609978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.609978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.875575 (E_RNA) where: Base-Base interactions energy: -431.396 where: short stacking energy: -162.171 Base-Backbone interact. energy: -0.001 local terms energy: -152.478021 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -570.450348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.450348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.854632 (E_RNA) where: Base-Base interactions energy: -432.236 where: short stacking energy: -167.849 Base-Backbone interact. energy: 0.860 local terms energy: -140.219362 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -576.379882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.379882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.610592 (E_RNA) where: Base-Base interactions energy: -430.363 where: short stacking energy: -171.227 Base-Backbone interact. energy: -0.003 local terms energy: -147.746806 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -561.046127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.046127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.486865 (E_RNA) where: Base-Base interactions energy: -428.666 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.003 local terms energy: -133.459206 where: bonds (distance) C4'-P energy: -11.272 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -532.487779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.487779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.815169 (E_RNA) where: Base-Base interactions energy: -399.581 where: short stacking energy: -147.733 Base-Backbone interact. energy: -1.356 local terms energy: -136.995722 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -493.008569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.008569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.285314 (E_RNA) where: Base-Base interactions energy: -376.012 where: short stacking energy: -143.285 Base-Backbone interact. energy: 4.773 local terms energy: -124.134163 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -615.963689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.963689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.063546 (E_RNA) where: Base-Base interactions energy: -455.206 where: short stacking energy: -168.881 Base-Backbone interact. energy: -0.001 local terms energy: -160.856233 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -605.207203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.207203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.690337 (E_RNA) where: Base-Base interactions energy: -452.810 where: short stacking energy: -176.851 Base-Backbone interact. energy: -0.596 local terms energy: -152.283961 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -51.262 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: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -603.439635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.439635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.739958 (E_RNA) where: Base-Base interactions energy: -439.208 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.044 local terms energy: -164.487554 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -50.391 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: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -599.226973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.226973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.629310 (E_RNA) where: Base-Base interactions energy: -443.322 where: short stacking energy: -171.240 Base-Backbone interact. energy: -0.001 local terms energy: -156.306367 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -585.534682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.534682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.006545 (E_RNA) where: Base-Base interactions energy: -437.584 where: short stacking energy: -164.896 Base-Backbone interact. energy: -0.000 local terms energy: -148.421752 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -49.582 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: 475 Temperature: 1.150000 Total energy: -581.370725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.370725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.875906 (E_RNA) where: Base-Base interactions energy: -427.918 where: short stacking energy: -168.201 Base-Backbone interact. energy: 0.023 local terms energy: -154.321060 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -560.306252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.306252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.645382 (E_RNA) where: Base-Base interactions energy: -415.738 where: short stacking energy: -159.773 Base-Backbone interact. energy: -0.451 local terms energy: -144.456156 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -45.085 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: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -569.410139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.410139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.354830 (E_RNA) where: Base-Base interactions energy: -418.084 where: short stacking energy: -160.337 Base-Backbone interact. energy: -0.027 local terms energy: -152.243990 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -514.957845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.957845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.635307 (E_RNA) where: Base-Base interactions energy: -379.158 where: short stacking energy: -140.517 Base-Backbone interact. energy: 0.407 local terms energy: -143.091084 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 6.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -503.163209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.163209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.282749 (E_RNA) where: Base-Base interactions energy: -372.107 where: short stacking energy: -130.268 Base-Backbone interact. energy: -0.107 local terms energy: -132.069044 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -34.022 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -614.793787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.793787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.023845 (E_RNA) where: Base-Base interactions energy: -457.261 where: short stacking energy: -178.515 Base-Backbone interact. energy: -0.042 local terms energy: -157.721342 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -608.073325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.073325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.195546 (E_RNA) where: Base-Base interactions energy: -453.123 where: short stacking energy: -176.450 Base-Backbone interact. energy: -0.010 local terms energy: -155.929756 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -600.394581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.394581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.591680 (E_RNA) where: Base-Base interactions energy: -444.031 where: short stacking energy: -171.498 Base-Backbone interact. energy: -0.156 local terms energy: -156.404757 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -49.302 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: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -585.186958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.186958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.764758 (E_RNA) where: Base-Base interactions energy: -446.105 where: short stacking energy: -168.136 Base-Backbone interact. energy: -0.198 local terms energy: -139.461288 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -580.876987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.876987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.406911 (E_RNA) where: Base-Base interactions energy: -422.130 where: short stacking energy: -161.352 Base-Backbone interact. energy: -0.005 local terms energy: -159.272256 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -49.493 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: 476 Temperature: 1.150000 Total energy: -580.964468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.964468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.434833 (E_RNA) where: Base-Base interactions energy: -429.598 where: short stacking energy: -162.690 Base-Backbone interact. energy: -0.000 local terms energy: -151.836418 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -50.095 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: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -561.608342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.608342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.175557 (E_RNA) where: Base-Base interactions energy: -420.470 where: short stacking energy: -159.264 Base-Backbone interact. energy: -0.001 local terms energy: -141.704625 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -557.791576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.791576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.025438 (E_RNA) where: Base-Base interactions energy: -416.863 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.003 local terms energy: -143.726221 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.567 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -499.925420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.925420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.461482 (E_RNA) where: Base-Base interactions energy: -377.067 where: short stacking energy: -137.031 Base-Backbone interact. energy: 2.857 local terms energy: -128.251328 where: bonds (distance) C4'-P energy: -11.408 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -492.218855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.218855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.175105 (E_RNA) where: Base-Base interactions energy: -376.790 where: short stacking energy: -143.767 Base-Backbone interact. energy: 2.383 local terms energy: -122.423157 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 3.956 (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: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -617.860516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.860516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.108415 (E_RNA) where: Base-Base interactions energy: -456.633 where: short stacking energy: -178.004 Base-Backbone interact. energy: -0.576 local terms energy: -160.899871 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -612.806082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.806082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.028992 (E_RNA) where: Base-Base interactions energy: -450.210 where: short stacking energy: -176.089 Base-Backbone interact. energy: -0.013 local terms energy: -162.806056 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -47.754 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: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -594.012242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.012242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.294705 (E_RNA) where: Base-Base interactions energy: -437.056 where: short stacking energy: -163.145 Base-Backbone interact. energy: -0.001 local terms energy: -157.236947 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -49.445 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: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -585.248879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.248879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.450150 (E_RNA) where: Base-Base interactions energy: -434.711 where: short stacking energy: -167.046 Base-Backbone interact. energy: -0.001 local terms energy: -150.737821 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -50.506 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: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -587.009349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.009349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.120920 (E_RNA) where: Base-Base interactions energy: -447.736 where: short stacking energy: -170.572 Base-Backbone interact. energy: -0.001 local terms energy: -139.383638 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -575.539227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.539227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.852663 (E_RNA) where: Base-Base interactions energy: -425.748 where: short stacking energy: -160.663 Base-Backbone interact. energy: -0.001 local terms energy: -151.079678 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -572.555846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.555846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.916636 (E_RNA) where: Base-Base interactions energy: -434.268 where: short stacking energy: -163.189 Base-Backbone interact. energy: -0.002 local terms energy: -140.778134 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.132 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -570.415404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.415404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.042673 (E_RNA) where: Base-Base interactions energy: -433.088 where: short stacking energy: -166.405 Base-Backbone interact. energy: -0.124 local terms energy: -137.830010 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -497.158649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.158649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.582442 (E_RNA) where: Base-Base interactions energy: -373.531 where: short stacking energy: -141.636 Base-Backbone interact. energy: 0.194 local terms energy: -126.245583 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 2.424 (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: 477 Temperature: 1.350000 Total energy: -488.232479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.232479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.791442 (E_RNA) where: Base-Base interactions energy: -354.075 where: short stacking energy: -126.870 Base-Backbone interact. energy: -1.924 local terms energy: -135.791675 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 3.559 (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: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -613.435487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.435487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.669075 (E_RNA) where: Base-Base interactions energy: -450.785 where: short stacking energy: -174.532 Base-Backbone interact. energy: -0.001 local terms energy: -162.882996 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -616.423133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.423133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.627070 (E_RNA) where: Base-Base interactions energy: -449.809 where: short stacking energy: -173.232 Base-Backbone interact. energy: -0.122 local terms energy: -166.775612 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -605.145652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.145652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.761222 (E_RNA) where: Base-Base interactions energy: -440.529 where: short stacking energy: -167.222 Base-Backbone interact. energy: -0.001 local terms energy: -165.230742 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -50.834 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: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -588.257016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.257016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.554786 (E_RNA) where: Base-Base interactions energy: -426.287 where: short stacking energy: -160.700 Base-Backbone interact. energy: -0.282 local terms energy: -162.686063 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -585.669238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.669238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.197015 (E_RNA) where: Base-Base interactions energy: -437.260 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.040 local terms energy: -148.897602 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -49.082 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: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -581.188136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.188136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.610426 (E_RNA) where: Base-Base interactions energy: -436.056 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.001 local terms energy: -145.553847 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -575.150696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.150696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.452666 (E_RNA) where: Base-Base interactions energy: -421.752 where: short stacking energy: -160.093 Base-Backbone interact. energy: -0.018 local terms energy: -153.683022 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -552.095086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.095086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.784817 (E_RNA) where: Base-Base interactions energy: -413.288 where: short stacking energy: -159.527 Base-Backbone interact. energy: -0.017 local terms energy: -141.132988 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.654 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -497.302602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.302602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.186392 (E_RNA) where: Base-Base interactions energy: -376.715 where: short stacking energy: -143.192 Base-Backbone interact. energy: -0.693 local terms energy: -122.777996 where: bonds (distance) C4'-P energy: -12.804 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -490.893594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.893594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.697232 (E_RNA) where: Base-Base interactions energy: -381.160 where: short stacking energy: -139.656 Base-Backbone interact. energy: 1.057 local terms energy: -116.202585 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.608 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -613.859214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.859214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.215778 (E_RNA) where: Base-Base interactions energy: -451.817 where: short stacking energy: -170.211 Base-Backbone interact. energy: -0.001 local terms energy: -162.398014 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -50.599 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: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -601.012940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.012940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.325666 (E_RNA) where: Base-Base interactions energy: -438.340 where: short stacking energy: -168.745 Base-Backbone interact. energy: -0.122 local terms energy: -162.916473 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -602.337989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.337989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.965663 (E_RNA) where: Base-Base interactions energy: -442.640 where: short stacking energy: -177.144 Base-Backbone interact. energy: -0.004 local terms energy: -160.740240 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -587.814459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.814459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.620083 (E_RNA) where: Base-Base interactions energy: -437.274 where: short stacking energy: -168.186 Base-Backbone interact. energy: -0.123 local terms energy: -151.223389 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -588.463854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.463854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.627462 (E_RNA) where: Base-Base interactions energy: -436.178 where: short stacking energy: -170.790 Base-Backbone interact. energy: -0.002 local terms energy: -152.882444 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -587.472126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.472126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.701752 (E_RNA) where: Base-Base interactions energy: -436.531 where: short stacking energy: -171.934 Base-Backbone interact. energy: -0.001 local terms energy: -151.169909 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -571.530480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.530480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.126523 (E_RNA) where: Base-Base interactions energy: -425.345 where: short stacking energy: -164.951 Base-Backbone interact. energy: -0.008 local terms energy: -146.773566 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -47.378 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: 479 Temperature: 1.250000 Total energy: -561.362042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.362042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.651275 (E_RNA) where: Base-Base interactions energy: -432.305 where: short stacking energy: -166.274 Base-Backbone interact. energy: -0.004 local terms energy: -129.342024 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -47.886 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: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -506.116244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.116244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.565476 (E_RNA) where: Base-Base interactions energy: -378.253 where: short stacking energy: -150.534 Base-Backbone interact. energy: -0.843 local terms energy: -132.469754 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 5.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -525.148185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.148185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.542579 (E_RNA) where: Base-Base interactions energy: -398.672 where: short stacking energy: -152.657 Base-Backbone interact. energy: -0.616 local terms energy: -127.646209 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -612.904708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.904708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.989337 (E_RNA) where: Base-Base interactions energy: -445.868 where: short stacking energy: -171.465 Base-Backbone interact. energy: -0.001 local terms energy: -167.120432 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -611.023825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.023825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.123455 (E_RNA) where: Base-Base interactions energy: -442.510 where: short stacking energy: -165.639 Base-Backbone interact. energy: -0.003 local terms energy: -168.610371 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -603.169116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.169116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.093265 (E_RNA) where: Base-Base interactions energy: -443.657 where: short stacking energy: -172.784 Base-Backbone interact. energy: -0.578 local terms energy: -159.858592 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -590.419874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.419874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.656885 (E_RNA) where: Base-Base interactions energy: -433.792 where: short stacking energy: -166.905 Base-Backbone interact. energy: -0.002 local terms energy: -157.942940 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -585.790604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.790604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.237046 (E_RNA) where: Base-Base interactions energy: -436.431 where: short stacking energy: -172.200 Base-Backbone interact. energy: -0.003 local terms energy: -149.958798 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -582.388154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.388154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.725597 (E_RNA) where: Base-Base interactions energy: -427.761 where: short stacking energy: -167.965 Base-Backbone interact. energy: -0.001 local terms energy: -154.964007 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -50.945 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: 10 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -565.169744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.169744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.929161 (E_RNA) where: Base-Base interactions energy: -423.417 where: short stacking energy: -160.233 Base-Backbone interact. energy: -0.001 local terms energy: -143.141415 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -559.502349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.502349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.785308 (E_RNA) where: Base-Base interactions energy: -422.088 where: short stacking energy: -160.612 Base-Backbone interact. energy: 1.510 local terms energy: -139.207246 where: bonds (distance) C4'-P energy: -9.414 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -50.692 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: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -524.723347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.723347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.273558 (E_RNA) where: Base-Base interactions energy: -407.040 where: short stacking energy: -148.550 Base-Backbone interact. energy: -0.465 local terms energy: -117.768998 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -35.939 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: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -487.551737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.551737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.337137 (E_RNA) where: Base-Base interactions energy: -370.272 where: short stacking energy: -134.603 Base-Backbone interact. energy: -1.040 local terms energy: -117.025929 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -37.283 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: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -614.796863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.796863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.986243 (E_RNA) where: Base-Base interactions energy: -449.543 where: short stacking energy: -174.598 Base-Backbone interact. energy: -0.002 local terms energy: -165.441654 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -51.557 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: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -608.088958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.088958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.178742 (E_RNA) where: Base-Base interactions energy: -449.996 where: short stacking energy: -174.084 Base-Backbone interact. energy: -0.003 local terms energy: -158.180303 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -598.605788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.605788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.671587 (E_RNA) where: Base-Base interactions energy: -446.180 where: short stacking energy: -174.830 Base-Backbone interact. energy: -0.003 local terms energy: -152.488621 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -588.901613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.901613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.084937 (E_RNA) where: Base-Base interactions energy: -441.401 where: short stacking energy: -168.452 Base-Backbone interact. energy: -0.001 local terms energy: -147.865689 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -581.067821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.067821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.309608 (E_RNA) where: Base-Base interactions energy: -434.920 where: short stacking energy: -171.314 Base-Backbone interact. energy: -0.577 local terms energy: -148.897989 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.085 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -570.214228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.214228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.654306 (E_RNA) where: Base-Base interactions energy: -419.052 where: short stacking energy: -162.973 Base-Backbone interact. energy: -0.157 local terms energy: -152.268940 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.440 (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: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -575.237429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.237429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.627364 (E_RNA) where: Base-Base interactions energy: -433.288 where: short stacking energy: -166.270 Base-Backbone interact. energy: -0.002 local terms energy: -142.337936 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -47.135 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: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -560.672151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.672151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.645466 (E_RNA) where: Base-Base interactions energy: -419.062 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.004 local terms energy: -142.578961 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -498.390711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.390711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.931178 (E_RNA) where: Base-Base interactions energy: -374.610 where: short stacking energy: -138.851 Base-Backbone interact. energy: 1.850 local terms energy: -128.171275 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 2.540 (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: 481 Temperature: 1.350000 Total energy: -498.880205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.880205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.196652 (E_RNA) where: Base-Base interactions energy: -366.800 where: short stacking energy: -133.453 Base-Backbone interact. energy: -0.766 local terms energy: -133.630058 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -620.540231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.540231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.846633 (E_RNA) where: Base-Base interactions energy: -451.445 where: short stacking energy: -180.889 Base-Backbone interact. energy: -0.001 local terms energy: -169.400500 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -49.794 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: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -609.753348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.753348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.045364 (E_RNA) where: Base-Base interactions energy: -448.752 where: short stacking energy: -176.618 Base-Backbone interact. energy: -0.004 local terms energy: -161.799444 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -598.063780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.063780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.178933 (E_RNA) where: Base-Base interactions energy: -443.625 where: short stacking energy: -169.164 Base-Backbone interact. energy: -0.003 local terms energy: -154.550895 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -599.321400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.321400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.832124 (E_RNA) where: Base-Base interactions energy: -439.335 where: short stacking energy: -169.873 Base-Backbone interact. energy: -0.000 local terms energy: -160.496895 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -583.556044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.556044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.844506 (E_RNA) where: Base-Base interactions energy: -432.553 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.002 local terms energy: -151.682434 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -569.258453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.258453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.547364 (E_RNA) where: Base-Base interactions energy: -433.221 where: short stacking energy: -170.214 Base-Backbone interact. energy: -0.003 local terms energy: -136.555470 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -570.071884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.071884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.948017 (E_RNA) where: Base-Base interactions energy: -423.042 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.634 local terms energy: -147.987684 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -573.561195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.561195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.009876 (E_RNA) where: Base-Base interactions energy: -417.702 where: short stacking energy: -160.555 Base-Backbone interact. energy: -0.001 local terms energy: -156.307618 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -516.952586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.952586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.600031 (E_RNA) where: Base-Base interactions energy: -397.669 where: short stacking energy: -151.054 Base-Backbone interact. energy: 3.766 local terms energy: -125.696920 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 2.647 (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: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -499.270768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.270768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.798364 (E_RNA) where: Base-Base interactions energy: -377.257 where: short stacking energy: -143.398 Base-Backbone interact. energy: -0.052 local terms energy: -128.489486 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 6.528 (S_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: 483 Temperature: 0.900000 Total energy: -611.782892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.782892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.412888 (E_RNA) where: Base-Base interactions energy: -446.079 where: short stacking energy: -169.402 Base-Backbone interact. energy: -0.001 local terms energy: -166.332829 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -49.447 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: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -602.768056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.768056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.969618 (E_RNA) where: Base-Base interactions energy: -443.588 where: short stacking energy: -172.611 Base-Backbone interact. energy: -0.003 local terms energy: -159.379027 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -604.861219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.861219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.923490 (E_RNA) where: Base-Base interactions energy: -447.612 where: short stacking energy: -171.992 Base-Backbone interact. energy: -0.001 local terms energy: -157.930836 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -593.563823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.563823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.794880 (E_RNA) where: Base-Base interactions energy: -436.210 where: short stacking energy: -171.718 Base-Backbone interact. energy: -0.001 local terms energy: -157.584828 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -49.239 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: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -583.811211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.811211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.982438 (E_RNA) where: Base-Base interactions energy: -433.617 where: short stacking energy: -164.572 Base-Backbone interact. energy: -0.160 local terms energy: -150.205747 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -574.287390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.287390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.534749 (E_RNA) where: Base-Base interactions energy: -434.746 where: short stacking energy: -167.469 Base-Backbone interact. energy: -0.123 local terms energy: -141.848739 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -45.981 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.183 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -575.860582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.860582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.542943 (E_RNA) where: Base-Base interactions energy: -429.727 where: short stacking energy: -167.822 Base-Backbone interact. energy: -0.002 local terms energy: -146.814134 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -575.921919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.921919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.179526 (E_RNA) where: Base-Base interactions energy: -421.621 where: short stacking energy: -160.254 Base-Backbone interact. energy: -0.000 local terms energy: -154.558818 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -48.723 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: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -507.217366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.217366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.931726 (E_RNA) where: Base-Base interactions energy: -374.838 where: short stacking energy: -136.861 Base-Backbone interact. energy: -1.476 local terms energy: -132.617909 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -479.504857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.504857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.340655 (E_RNA) where: Base-Base interactions energy: -361.079 where: short stacking energy: -132.207 Base-Backbone interact. energy: 1.381 local terms energy: -121.642908 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -32.517 Dist. restrs. and SS energy: 1.836 (S_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: 484 Temperature: 0.900000 Total energy: -602.605080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.605080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.886133 (E_RNA) where: Base-Base interactions energy: -446.088 where: short stacking energy: -167.808 Base-Backbone interact. energy: -0.016 local terms energy: -156.782237 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -609.065597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.065597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.122870 (E_RNA) where: Base-Base interactions energy: -449.557 where: short stacking energy: -171.868 Base-Backbone interact. energy: -0.005 local terms energy: -159.561032 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -591.411430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.411430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.529284 (E_RNA) where: Base-Base interactions energy: -447.552 where: short stacking energy: -169.416 Base-Backbone interact. energy: -0.003 local terms energy: -144.911584 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -590.154642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.154642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.685241 (E_RNA) where: Base-Base interactions energy: -435.246 where: short stacking energy: -169.011 Base-Backbone interact. energy: -0.002 local terms energy: -155.460520 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -590.153055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.153055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.524889 (E_RNA) where: Base-Base interactions energy: -429.539 where: short stacking energy: -167.660 Base-Backbone interact. energy: -0.259 local terms energy: -160.727531 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -49.507 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: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -563.025835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.025835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.344463 (E_RNA) where: Base-Base interactions energy: -427.796 where: short stacking energy: -160.778 Base-Backbone interact. energy: 1.144 local terms energy: -136.788764 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -575.178074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.178074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.502053 (E_RNA) where: Base-Base interactions energy: -423.678 where: short stacking energy: -163.284 Base-Backbone interact. energy: -0.048 local terms energy: -151.775665 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -44.024 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: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -560.459173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.459173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.519008 (E_RNA) where: Base-Base interactions energy: -428.164 where: short stacking energy: -160.094 Base-Backbone interact. energy: -0.890 local terms energy: -131.465108 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -496.703362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.703362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.311740 (E_RNA) where: Base-Base interactions energy: -370.729 where: short stacking energy: -138.559 Base-Backbone interact. energy: 0.619 local terms energy: -127.202111 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -32.458 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -483.740827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.740827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.689559 (E_RNA) where: Base-Base interactions energy: -369.966 where: short stacking energy: -140.799 Base-Backbone interact. energy: 2.264 local terms energy: -120.986688 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -35.559 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: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -608.470528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.470528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.656736 (E_RNA) where: Base-Base interactions energy: -445.867 where: short stacking energy: -167.644 Base-Backbone interact. energy: -0.124 local terms energy: -162.666339 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -601.077897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.077897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.524246 (E_RNA) where: Base-Base interactions energy: -443.294 where: short stacking energy: -174.753 Base-Backbone interact. energy: -0.158 local terms energy: -158.072495 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -607.234828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.234828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.605667 (E_RNA) where: Base-Base interactions energy: -441.807 where: short stacking energy: -169.658 Base-Backbone interact. energy: -0.000 local terms energy: -165.947168 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -52.081 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -606.298480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.298480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.480376 (E_RNA) where: Base-Base interactions energy: -449.206 where: short stacking energy: -175.424 Base-Backbone interact. energy: -0.020 local terms energy: -157.254831 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -50.727 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: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -584.040400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.040400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.306034 (E_RNA) where: Base-Base interactions energy: -423.847 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.002 local terms energy: -160.457385 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -589.581182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.581182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.023127 (E_RNA) where: Base-Base interactions energy: -429.102 where: short stacking energy: -163.829 Base-Backbone interact. energy: -0.496 local terms energy: -160.424902 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -50.580 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: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -556.472871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.472871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.086560 (E_RNA) where: Base-Base interactions energy: -421.442 where: short stacking energy: -158.720 Base-Backbone interact. energy: -0.019 local terms energy: -138.640945 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -569.149071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.149071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.590569 (E_RNA) where: Base-Base interactions energy: -423.391 where: short stacking energy: -163.139 Base-Backbone interact. energy: -0.001 local terms energy: -146.198475 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -47.769 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: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -496.583604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.583604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.855210 (E_RNA) where: Base-Base interactions energy: -371.139 where: short stacking energy: -135.551 Base-Backbone interact. energy: 1.121 local terms energy: -131.837228 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -486.260802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.260802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.906856 (E_RNA) where: Base-Base interactions energy: -372.676 where: short stacking energy: -132.899 Base-Backbone interact. energy: -1.343 local terms energy: -112.887980 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -32.006 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: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -611.805098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.805098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.983035 (E_RNA) where: Base-Base interactions energy: -448.643 where: short stacking energy: -170.261 Base-Backbone interact. energy: -0.002 local terms energy: -163.338187 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -601.207540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.207540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.446985 (E_RNA) where: Base-Base interactions energy: -447.755 where: short stacking energy: -173.521 Base-Backbone interact. energy: -0.000 local terms energy: -153.691738 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -46.367 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: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -603.486180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.486180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.780152 (E_RNA) where: Base-Base interactions energy: -441.196 where: short stacking energy: -168.387 Base-Backbone interact. energy: -0.002 local terms energy: -162.581791 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -52.144 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: 486 Temperature: 1.050000 Total energy: -590.163393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.163393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.165916 (E_RNA) where: Base-Base interactions energy: -441.694 where: short stacking energy: -166.574 Base-Backbone interact. energy: -0.001 local terms energy: -148.470773 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -590.357052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.357052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.672986 (E_RNA) where: Base-Base interactions energy: -431.478 where: short stacking energy: -161.290 Base-Backbone interact. energy: -0.004 local terms energy: -159.207768 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -573.443157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.443157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.684043 (E_RNA) where: Base-Base interactions energy: -430.868 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.002 local terms energy: -142.814555 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -568.166669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.166669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.601184 (E_RNA) where: Base-Base interactions energy: -427.576 where: short stacking energy: -161.142 Base-Backbone interact. energy: -0.400 local terms energy: -140.624305 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -47.341 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: 8, replica: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -552.791032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.791032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.911754 (E_RNA) where: Base-Base interactions energy: -419.058 where: short stacking energy: -166.001 Base-Backbone interact. energy: -0.006 local terms energy: -136.447871 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -497.817068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.817068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.719284 (E_RNA) where: Base-Base interactions energy: -374.236 where: short stacking energy: -134.292 Base-Backbone interact. energy: -0.073 local terms energy: -127.409817 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 3.902 (S_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: 486 Temperature: 1.350000 Total energy: -501.342644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.342644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.240981 (E_RNA) where: Base-Base interactions energy: -381.911 where: short stacking energy: -143.739 Base-Backbone interact. energy: -0.454 local terms energy: -121.875819 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 2.898 (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: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -611.991367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.991367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.491488 (E_RNA) where: Base-Base interactions energy: -443.416 where: short stacking energy: -174.826 Base-Backbone interact. energy: -0.015 local terms energy: -169.445828 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -610.715148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.715148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.858951 (E_RNA) where: Base-Base interactions energy: -451.523 where: short stacking energy: -176.815 Base-Backbone interact. energy: -0.360 local terms energy: -159.502293 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -592.476039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.476039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.687393 (E_RNA) where: Base-Base interactions energy: -437.267 where: short stacking energy: -167.568 Base-Backbone interact. energy: -0.042 local terms energy: -155.379164 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -48.423 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: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -600.643796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.643796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.928248 (E_RNA) where: Base-Base interactions energy: -440.320 where: short stacking energy: -172.433 Base-Backbone interact. energy: -0.001 local terms energy: -162.248000 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -577.476036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.476036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.617779 (E_RNA) where: Base-Base interactions energy: -430.303 where: short stacking energy: -168.603 Base-Backbone interact. energy: -0.577 local terms energy: -146.738140 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -578.758780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.758780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.999098 (E_RNA) where: Base-Base interactions energy: -430.251 where: short stacking energy: -163.361 Base-Backbone interact. energy: 0.424 local terms energy: -149.172185 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -51.059 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: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -583.358007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.358007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.754149 (E_RNA) where: Base-Base interactions energy: -432.225 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.165 local terms energy: -151.364638 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -47.573 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: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -551.175348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.175348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.983323 (E_RNA) where: Base-Base interactions energy: -413.742 where: short stacking energy: -156.254 Base-Backbone interact. energy: -0.219 local terms energy: -139.366080 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -498.390578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.390578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.616217 (E_RNA) where: Base-Base interactions energy: -382.308 where: short stacking energy: -143.606 Base-Backbone interact. energy: -0.331 local terms energy: -116.977390 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -35.475 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: 487 Temperature: 1.350000 Total energy: -487.467982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.467982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.696415 (E_RNA) where: Base-Base interactions energy: -362.332 where: short stacking energy: -137.955 Base-Backbone interact. energy: 1.224 local terms energy: -127.587544 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -616.352638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.352638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.751361 (E_RNA) where: Base-Base interactions energy: -450.734 where: short stacking energy: -174.783 Base-Backbone interact. energy: -0.041 local terms energy: -165.976704 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -610.895588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.895588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.056842 (E_RNA) where: Base-Base interactions energy: -446.147 where: short stacking energy: -175.735 Base-Backbone interact. energy: -0.156 local terms energy: -164.754029 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -50.072 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: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -601.629988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.629988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.743663 (E_RNA) where: Base-Base interactions energy: -443.396 where: short stacking energy: -170.805 Base-Backbone interact. energy: -0.000 local terms energy: -158.347286 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -47.605 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: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -593.151405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.151405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.331487 (E_RNA) where: Base-Base interactions energy: -438.401 where: short stacking energy: -173.470 Base-Backbone interact. energy: -0.157 local terms energy: -154.773142 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -50.500 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: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -586.985577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.985577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.280492 (E_RNA) where: Base-Base interactions energy: -433.248 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.001 local terms energy: -154.030919 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -49.971 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: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -581.173283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.173283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.540352 (E_RNA) where: Base-Base interactions energy: -438.935 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.161 local terms energy: -142.444906 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -567.925007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.925007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.072204 (E_RNA) where: Base-Base interactions energy: -417.311 where: short stacking energy: -157.633 Base-Backbone interact. energy: -0.009 local terms energy: -150.752354 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -582.737687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.737687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.971913 (E_RNA) where: Base-Base interactions energy: -437.542 where: short stacking energy: -170.016 Base-Backbone interact. energy: -0.174 local terms energy: -145.256269 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -46.531 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: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -493.116452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.116452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.972435 (E_RNA) where: Base-Base interactions energy: -368.704 where: short stacking energy: -130.241 Base-Backbone interact. energy: -0.358 local terms energy: -125.909878 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -494.243699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.243699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.561876 (E_RNA) where: Base-Base interactions energy: -369.341 where: short stacking energy: -140.215 Base-Backbone interact. energy: 0.230 local terms energy: -126.450885 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 1.318 (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: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -613.490336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.490336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.126733 (E_RNA) where: Base-Base interactions energy: -449.478 where: short stacking energy: -176.090 Base-Backbone interact. energy: -0.001 local terms energy: -164.647721 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -52.260 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -607.045470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.045470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.105448 (E_RNA) where: Base-Base interactions energy: -443.724 where: short stacking energy: -170.353 Base-Backbone interact. energy: -0.591 local terms energy: -162.790412 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -48.394 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: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -598.007890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.007890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.440686 (E_RNA) where: Base-Base interactions energy: -438.802 where: short stacking energy: -170.096 Base-Backbone interact. energy: -0.002 local terms energy: -159.636169 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -49.673 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: 489 Temperature: 1.050000 Total energy: -588.222705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.222705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.647343 (E_RNA) where: Base-Base interactions energy: -431.139 where: short stacking energy: -168.613 Base-Backbone interact. energy: -0.001 local terms energy: -157.506792 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -51.363 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: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -598.162872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.162872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.007332 (E_RNA) where: Base-Base interactions energy: -426.508 where: short stacking energy: -163.939 Base-Backbone interact. energy: -0.001 local terms energy: -172.498213 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -583.354953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.354953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.886931 (E_RNA) where: Base-Base interactions energy: -435.987 where: short stacking energy: -175.075 Base-Backbone interact. energy: -0.042 local terms energy: -147.857753 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -48.129 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: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -577.707337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.707337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.024797 (E_RNA) where: Base-Base interactions energy: -435.970 where: short stacking energy: -167.580 Base-Backbone interact. energy: -0.000 local terms energy: -142.054245 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -46.140 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: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -563.197486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.197486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.553973 (E_RNA) where: Base-Base interactions energy: -422.257 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.005 local terms energy: -141.806008 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -496.316016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.316016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.094363 (E_RNA) where: Base-Base interactions energy: -383.127 where: short stacking energy: -132.957 Base-Backbone interact. energy: 0.077 local terms energy: -114.044537 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -38.678 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: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -469.891789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.891789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.323421 (E_RNA) where: Base-Base interactions energy: -347.175 where: short stacking energy: -129.204 Base-Backbone interact. energy: -0.176 local terms energy: -124.971795 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -36.936 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -614.427244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.427244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.798522 (E_RNA) where: Base-Base interactions energy: -442.226 where: short stacking energy: -170.532 Base-Backbone interact. energy: -0.001 local terms energy: -172.572089 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -613.707600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.707600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.776879 (E_RNA) where: Base-Base interactions energy: -449.520 where: short stacking energy: -175.801 Base-Backbone interact. energy: -0.002 local terms energy: -164.254534 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -597.945584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.945584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.052307 (E_RNA) where: Base-Base interactions energy: -438.227 where: short stacking energy: -166.488 Base-Backbone interact. energy: -0.001 local terms energy: -159.824657 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -48.230 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: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -600.469811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.469811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.704721 (E_RNA) where: Base-Base interactions energy: -441.777 where: short stacking energy: -162.210 Base-Backbone interact. energy: -0.001 local terms energy: -159.239108 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -591.732486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.732486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.237361 (E_RNA) where: Base-Base interactions energy: -432.896 where: short stacking energy: -172.278 Base-Backbone interact. energy: -0.328 local terms energy: -159.014205 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -584.281277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.281277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.611715 (E_RNA) where: Base-Base interactions energy: -425.652 where: short stacking energy: -166.679 Base-Backbone interact. energy: -0.007 local terms energy: -160.325575 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -574.589314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.589314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.334225 (E_RNA) where: Base-Base interactions energy: -435.888 where: short stacking energy: -169.062 Base-Backbone interact. energy: -0.001 local terms energy: -139.445189 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -574.296969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.296969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.896146 (E_RNA) where: Base-Base interactions energy: -419.878 where: short stacking energy: -163.829 Base-Backbone interact. energy: -0.470 local terms energy: -154.548145 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -51.269 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: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -464.095918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.095918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.505505 (E_RNA) where: Base-Base interactions energy: -356.038 where: short stacking energy: -134.806 Base-Backbone interact. energy: 2.005 local terms energy: -115.472515 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 5.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -494.115456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.115456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.314341 (E_RNA) where: Base-Base interactions energy: -370.230 where: short stacking energy: -130.478 Base-Backbone interact. energy: 2.940 local terms energy: -128.023647 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -618.909025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.909025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.474460 (E_RNA) where: Base-Base interactions energy: -444.778 where: short stacking energy: -170.324 Base-Backbone interact. energy: -0.353 local terms energy: -174.343354 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -51.139 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: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -608.498247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.498247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.794192 (E_RNA) where: Base-Base interactions energy: -444.955 where: short stacking energy: -171.033 Base-Backbone interact. energy: -0.030 local terms energy: -163.809094 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -48.940 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: 491 Temperature: 1.000000 Total energy: -607.958809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.958809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.168490 (E_RNA) where: Base-Base interactions energy: -441.704 where: short stacking energy: -171.786 Base-Backbone interact. energy: -0.003 local terms energy: -166.461341 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -589.651026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.651026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.007699 (E_RNA) where: Base-Base interactions energy: -441.869 where: short stacking energy: -172.481 Base-Backbone interact. energy: -0.158 local terms energy: -147.980434 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -588.703484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.703484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.816414 (E_RNA) where: Base-Base interactions energy: -439.089 where: short stacking energy: -174.557 Base-Backbone interact. energy: -0.002 local terms energy: -149.751229 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -586.161244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.161244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.341419 (E_RNA) where: Base-Base interactions energy: -425.055 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.001 local terms energy: -162.286307 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -586.225849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.225849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.821159 (E_RNA) where: Base-Base interactions energy: -433.925 where: short stacking energy: -163.373 Base-Backbone interact. energy: -0.002 local terms energy: -154.313932 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.420 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -566.260824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.260824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.853646 (E_RNA) where: Base-Base interactions energy: -412.791 where: short stacking energy: -157.884 Base-Backbone interact. energy: -0.866 local terms energy: -153.196401 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -47.748 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: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -457.526192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.526192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.141785 (E_RNA) where: Base-Base interactions energy: -346.756 where: short stacking energy: -118.247 Base-Backbone interact. energy: -0.236 local terms energy: -116.589278 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 5.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -495.656176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.656176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.640421 (E_RNA) where: Base-Base interactions energy: -379.062 where: short stacking energy: -140.209 Base-Backbone interact. energy: 0.109 local terms energy: -117.687570 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -615.364051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.364051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.576509 (E_RNA) where: Base-Base interactions energy: -444.427 where: short stacking energy: -171.941 Base-Backbone interact. energy: -0.003 local terms energy: -171.146852 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -611.060433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.060433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.868082 (E_RNA) where: Base-Base interactions energy: -450.986 where: short stacking energy: -178.293 Base-Backbone interact. energy: -0.007 local terms energy: -160.874687 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -50.129 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: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -607.182426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.182426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.261612 (E_RNA) where: Base-Base interactions energy: -440.857 where: short stacking energy: -169.968 Base-Backbone interact. energy: -0.240 local terms energy: -166.164236 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -51.150 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: 492 Temperature: 1.050000 Total energy: -595.087319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.087319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.439075 (E_RNA) where: Base-Base interactions energy: -438.678 where: short stacking energy: -170.110 Base-Backbone interact. energy: -0.007 local terms energy: -156.753681 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -586.456661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.456661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.774307 (E_RNA) where: Base-Base interactions energy: -426.293 where: short stacking energy: -164.395 Base-Backbone interact. energy: -0.001 local terms energy: -160.574264 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -596.440736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.440736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.520918 (E_RNA) where: Base-Base interactions energy: -438.065 where: short stacking energy: -170.645 Base-Backbone interact. energy: -0.445 local terms energy: -158.011689 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -565.166763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.166763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.799815 (E_RNA) where: Base-Base interactions energy: -428.888 where: short stacking energy: -166.640 Base-Backbone interact. energy: -0.001 local terms energy: -136.910587 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -47.654 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: 8, replica: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -574.884624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.884624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.519205 (E_RNA) where: Base-Base interactions energy: -419.313 where: short stacking energy: -168.850 Base-Backbone interact. energy: -0.410 local terms energy: -155.796612 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -517.079354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.079354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.351537 (E_RNA) where: Base-Base interactions energy: -381.852 where: short stacking energy: -140.957 Base-Backbone interact. energy: -0.261 local terms energy: -136.238686 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -466.769334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.769334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.504141 (E_RNA) where: Base-Base interactions energy: -352.564 where: short stacking energy: -131.025 Base-Backbone interact. energy: 0.532 local terms energy: -118.472249 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -609.991984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.991984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.169265 (E_RNA) where: Base-Base interactions energy: -452.319 where: short stacking energy: -174.366 Base-Backbone interact. energy: -0.042 local terms energy: -157.807762 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -606.577230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.577230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.062208 (E_RNA) where: Base-Base interactions energy: -443.585 where: short stacking energy: -171.159 Base-Backbone interact. energy: -0.000 local terms energy: -164.283545 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -597.231778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.231778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.381470 (E_RNA) where: Base-Base interactions energy: -440.114 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.042 local terms energy: -157.439345 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -594.183424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.183424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.446958 (E_RNA) where: Base-Base interactions energy: -435.456 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.246 local terms energy: -158.745122 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -588.534301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.534301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.252483 (E_RNA) where: Base-Base interactions energy: -433.557 where: short stacking energy: -169.948 Base-Backbone interact. energy: 0.287 local terms energy: -155.982197 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -47.306 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: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -577.958988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.958988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.577105 (E_RNA) where: Base-Base interactions energy: -438.710 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.003 local terms energy: -139.863509 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -565.579348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.579348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.011024 (E_RNA) where: Base-Base interactions energy: -410.132 where: short stacking energy: -156.317 Base-Backbone interact. energy: -0.006 local terms energy: -155.873686 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -48.825 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: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -566.281497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.281497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.773949 (E_RNA) where: Base-Base interactions energy: -425.465 where: short stacking energy: -159.004 Base-Backbone interact. energy: -0.001 local terms energy: -142.046943 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -498.704723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.704723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.510904 (E_RNA) where: Base-Base interactions energy: -367.959 where: short stacking energy: -133.439 Base-Backbone interact. energy: -0.502 local terms energy: -132.049052 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -456.212190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.212190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.759985 (E_RNA) where: Base-Base interactions energy: -337.180 where: short stacking energy: -121.603 Base-Backbone interact. energy: 4.073 local terms energy: -127.672339 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -29.915 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -619.562056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.562056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.795272 (E_RNA) where: Base-Base interactions energy: -449.305 where: short stacking energy: -172.013 Base-Backbone interact. energy: -0.239 local terms energy: -170.251042 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -595.866074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.866074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.081663 (E_RNA) where: Base-Base interactions energy: -438.700 where: short stacking energy: -173.651 Base-Backbone interact. energy: -0.284 local terms energy: -157.507036 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -600.971935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.971935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.452306 (E_RNA) where: Base-Base interactions energy: -442.612 where: short stacking energy: -171.137 Base-Backbone interact. energy: -0.001 local terms energy: -158.839170 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -49.785 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: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -591.734233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.734233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.962049 (E_RNA) where: Base-Base interactions energy: -442.104 where: short stacking energy: -172.341 Base-Backbone interact. energy: -0.002 local terms energy: -149.856789 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -589.041730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.041730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.344615 (E_RNA) where: Base-Base interactions energy: -428.665 where: short stacking energy: -161.485 Base-Backbone interact. energy: -0.007 local terms energy: -160.672614 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -581.425748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.425748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.002120 (E_RNA) where: Base-Base interactions energy: -432.884 where: short stacking energy: -168.353 Base-Backbone interact. energy: -0.076 local terms energy: -149.041406 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -49.226 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: 7, replica: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -575.872867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.872867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.956759 (E_RNA) where: Base-Base interactions energy: -418.158 where: short stacking energy: -162.090 Base-Backbone interact. energy: -0.006 local terms energy: -157.793364 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -570.319562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.319562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.673591 (E_RNA) where: Base-Base interactions energy: -417.211 where: short stacking energy: -155.808 Base-Backbone interact. energy: -0.004 local terms energy: -153.459118 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -45.757 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: 494 Temperature: 1.300000 Total energy: -506.092708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.092708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.966745 (E_RNA) where: Base-Base interactions energy: -374.881 where: short stacking energy: -139.970 Base-Backbone interact. energy: -0.357 local terms energy: -132.729278 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 1.874 (S_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: 494 Temperature: 1.350000 Total energy: -449.932899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.932899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.542305 (E_RNA) where: Base-Base interactions energy: -344.203 where: short stacking energy: -121.156 Base-Backbone interact. energy: -0.007 local terms energy: -110.332545 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -25.981 Dist. restrs. and SS energy: 4.609 (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: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -618.845056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.845056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.937838 (E_RNA) where: Base-Base interactions energy: -448.929 where: short stacking energy: -174.900 Base-Backbone interact. energy: -0.212 local terms energy: -169.796413 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -608.201861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.201861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.338473 (E_RNA) where: Base-Base interactions energy: -443.226 where: short stacking energy: -167.586 Base-Backbone interact. energy: -0.001 local terms energy: -165.111556 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -600.735223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.735223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.857921 (E_RNA) where: Base-Base interactions energy: -439.813 where: short stacking energy: -168.236 Base-Backbone interact. energy: -0.001 local terms energy: -161.044136 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -599.478740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.478740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.262003 (E_RNA) where: Base-Base interactions energy: -441.001 where: short stacking energy: -171.059 Base-Backbone interact. energy: -0.092 local terms energy: -160.003884 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -589.551852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.551852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.859582 (E_RNA) where: Base-Base interactions energy: -426.140 where: short stacking energy: -164.095 Base-Backbone interact. energy: -0.009 local terms energy: -163.710764 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -581.569552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.569552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.246310 (E_RNA) where: Base-Base interactions energy: -425.115 where: short stacking energy: -162.054 Base-Backbone interact. energy: -0.212 local terms energy: -156.919498 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -53.100 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -575.888731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.888731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.516213 (E_RNA) where: Base-Base interactions energy: -417.028 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.215 local terms energy: -159.272795 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -52.051 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -567.408425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.408425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.637574 (E_RNA) where: Base-Base interactions energy: -425.015 where: short stacking energy: -157.088 Base-Backbone interact. energy: -0.001 local terms energy: -142.621049 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -47.324 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: 8 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -482.333632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.333632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.924528 (E_RNA) where: Base-Base interactions energy: -378.572 where: short stacking energy: -130.780 Base-Backbone interact. energy: -0.246 local terms energy: -111.106376 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -33.574 Dist. restrs. and SS energy: 7.591 (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: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -444.515664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.515664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.542161 (E_RNA) where: Base-Base interactions energy: -345.286 where: short stacking energy: -107.412 Base-Backbone interact. energy: 0.608 local terms energy: -101.897248 where: bonds (distance) C4'-P energy: -10.691 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -31.594 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -625.607796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.607796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.760387 (E_RNA) where: Base-Base interactions energy: -451.769 where: short stacking energy: -176.916 Base-Backbone interact. energy: -0.319 local terms energy: -174.672603 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 1.153 (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: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -615.238253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.238253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.481260 (E_RNA) where: Base-Base interactions energy: -447.842 where: short stacking energy: -177.701 Base-Backbone interact. energy: -0.122 local terms energy: -167.516693 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -602.247549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.247549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.720283 (E_RNA) where: Base-Base interactions energy: -441.662 where: short stacking energy: -171.374 Base-Backbone interact. energy: -0.212 local terms energy: -161.126530 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -593.603894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.603894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.624035 (E_RNA) where: Base-Base interactions energy: -441.005 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.007 local terms energy: -152.611956 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -592.084937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.084937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.667222 (E_RNA) where: Base-Base interactions energy: -437.630 where: short stacking energy: -166.254 Base-Backbone interact. energy: -0.280 local terms energy: -154.757606 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -49.867 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: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -589.769529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.769529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.068787 (E_RNA) where: Base-Base interactions energy: -426.321 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.044 local terms energy: -163.703652 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -49.851 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: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -571.948390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.948390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.094224 (E_RNA) where: Base-Base interactions energy: -420.578 where: short stacking energy: -158.647 Base-Backbone interact. energy: 0.203 local terms energy: -151.718661 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -49.182 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: 496 Temperature: 1.250000 Total energy: -574.916443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.916443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.045454 (E_RNA) where: Base-Base interactions energy: -421.371 where: short stacking energy: -164.888 Base-Backbone interact. energy: -0.217 local terms energy: -155.154000 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -497.118627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.118627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.819485 (E_RNA) where: Base-Base interactions energy: -376.371 where: short stacking energy: -131.329 Base-Backbone interact. energy: -0.545 local terms energy: -121.963342 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -440.732090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.732090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.296604 (E_RNA) where: Base-Base interactions energy: -330.476 where: short stacking energy: -116.435 Base-Backbone interact. energy: 4.275 local terms energy: -120.948223 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -33.265 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.853 (S_LIMSPR_RNA) out arg RESULTS//1/ID_130-45a782f5_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE